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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:34 UTC

Update Date

2019-07-23 07:15:42 UTC

HMDB ID

HMDB0061071

Secondary Accession Numbers

HMDB61071

Metabolite Identification

Common Name

N-desalkyludenafil

Description

N-desalkyludenafil is a metabolite of udenafil. Udenafil is a drug used in urology to treat erectile dysfunction. It belongs to a class of drugs called PDE5 inhibitor, which many other erectile dysfunction drugs such as sildenafil, tadalafil, and vardenafil also belong to. It was developed by Dong-A Pharmaceutical Co. , Ltd. and is marketed under the trade name ZydenaTM . It is not approved for use in the United States by the U.S. Food and Drug Administration. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07091309162D          

 28 30  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    0.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

HMDB0061071
     RDKit          3D
N-desalkyludenafil
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.2806   -3.5250    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -3.0104    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.5676    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.1262    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.1253    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    1.0054   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    2.2830   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    2.6640   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    4.3089   -1.4964 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4935    5.3956   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    4.7360   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    4.3104   -2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.7882   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.4747   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.3835   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.1317   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.5582   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.2889   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    1.0051   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    2.0594   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    1.6661    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.4095   -0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.3672   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -3.7221    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8603   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.3792    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -3.5810    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.6350    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -2.9769    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -4.6073    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -3.3354    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.1045    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -3.6277    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.9445    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -1.5579    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    0.6768    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    2.9979   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    5.5260    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    6.2971   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.1184   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.9491   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.3781   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    3.0045   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    2.2679    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.5165    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    2.4905    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    0.7687    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -4.4618   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -3.7824    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -4.0362   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -2.0966    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 14  5  1  0
 28 15  1  0
 25 17  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 51  1  0
M  END


  Mrv0541 07091309162D          

 28 30  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    0.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061071

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)

> <INCHI_KEY>
WQAFYWMRZOZKJD-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O4S

> <MOLECULAR_WEIGHT>
405.471

> <EXACT_MASS>
405.147074939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.344148420915865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-4-propoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.5796406556666671

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.019616804184283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.228750906872907

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5412619775005862

> <JCHEM_POLAR_SURFACE_AREA>
128.66999999999996

> <JCHEM_REFRACTIVITY>
118.55439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}-4-propoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061071
     RDKit          3D
N-desalkyludenafil
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.2806   -3.5250    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -3.0104    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.5676    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.1262    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.1253    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    1.0054   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    2.2830   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    2.6640   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    4.3089   -1.4964 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4935    5.3956   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    4.7360   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    4.3104   -2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.7882   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.4747   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.3835   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.1317   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.5582   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.2889   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    1.0051   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    2.0594   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    1.6661    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.4095   -0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.3672   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -3.7221    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8603   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.3792    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -3.5810    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.6350    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -2.9769    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -4.6073    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -3.3354    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.1045    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -3.6277    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.9445    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -1.5579    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    0.6768    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    2.9979   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    5.5260    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    6.2971   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.1184   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.9491   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.3781   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    3.0045   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    2.2679    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.5165    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    2.4905    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    0.7687    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -4.4618   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -3.7824    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -4.0362   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -2.0966    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 14  5  1  0
 28 15  1  0
 25 17  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.726   3.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197   4.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.532  -1.303   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.429  -1.866   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.969   0.801   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.864   2.547   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       9.199  -0.533   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   23                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   14                                                       
CONECT    9    5   27                                                       
CONECT   10   11   12                                                       
CONECT   11    7   10   28                                                  
CONECT   12   10   14   17                                                  
CONECT   13    6   15   22                                                  
CONECT   14    8   12   27                                                  
CONECT   15   13   16   20                                                  
CONECT   16   15   18   23                                                  
CONECT   17   12   20   21                                                  
CONECT   18   16   21   24                                                  
CONECT   19   28                                                            
CONECT   20   15   17                                                       
CONECT   21   17   18                                                       
CONECT   22   13   23                                                       
CONECT   23    3   16   22                                                  
CONECT   24   18                                                            
CONECT   25   28                                                            
CONECT   26   28                                                            
CONECT   27    9   14                                                       
CONECT   28   11   19   25   26                                             
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0061071
HETATM    1  C1  UNL     1      -5.281  -3.525   1.733  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.903  -3.010   1.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.993  -1.568   0.857  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.712  -1.126   0.492  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.433   0.125   0.023  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.520   1.005  -0.091  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.332   2.283  -0.554  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.054   2.664  -0.898  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.808   4.309  -1.496  1.00  0.00           S  
HETATM   10  N1  UNL     1      -1.494   5.396  -0.222  1.00  0.00           N  
HETATM   11  O2  UNL     1      -3.067   4.736  -2.195  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.709   4.310  -2.535  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.007   1.788  -0.778  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.164   0.475  -0.308  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.026  -0.384  -0.219  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.223   0.132  -0.604  1.00  0.00           N  
HETATM   17  C11 UNL     1       2.361  -0.558  -0.567  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.685  -0.289  -0.891  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.155   1.005  -1.414  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.245   2.059  -0.327  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.186   1.666   0.760  1.00  0.00           C  
HETATM   22  N3  UNL     1       4.365  -1.409  -0.627  1.00  0.00           N  
HETATM   23  N4  UNL     1       3.603  -2.367  -0.166  1.00  0.00           N  
HETATM   24  C16 UNL     1       3.960  -3.722   0.234  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.343  -1.860  -0.119  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.154  -2.379   0.266  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.104  -3.581   0.686  1.00  0.00           O  
HETATM   28  N5  UNL     1       0.029  -1.635   0.208  1.00  0.00           N  
HETATM   29  H1  UNL     1      -6.067  -2.977   1.155  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.291  -4.607   1.534  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.488  -3.335   2.801  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.262  -3.105   2.233  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.540  -3.628   0.504  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.432  -0.944   1.684  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.708  -1.558   0.012  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.510   0.677   0.186  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.144   2.998  -0.660  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.399   5.526   0.308  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.169   6.297  -0.647  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.021   2.118  -1.055  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.122   0.949  -1.951  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.370   1.378  -2.126  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.595   3.005  -0.785  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.253   2.268   0.109  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.642   1.516   1.715  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.903   2.491   0.938  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.806   0.769   0.497  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.204  -4.462  -0.055  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.128  -3.782   1.346  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.914  -4.036  -0.255  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.871  -2.097   0.524  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   13
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   38   39
CONECT   13   14   14   40
CONECT   14   15
CONECT   15   16   16   28
CONECT   16   17
CONECT   17   18   25   25
CONECT   18   19   22   22
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   45   46   47
CONECT   22   23
CONECT   23   24   25
CONECT   24   48   49   50
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   51
END

HMDB0061071
     RDKit          3D
N-desalkyludenafil
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.2806   -3.5250    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -3.0104    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.5676    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.1262    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.1253    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    1.0054   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    2.2830   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    2.6640   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    4.3089   -1.4964 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4935    5.3956   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    4.7360   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    4.3104   -2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.7882   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.4747   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.3835   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.1317   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.5582   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.2889   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    1.0051   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    2.0594   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    1.6661    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.4095   -0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.3672   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -3.7221    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8603   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.3792    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -3.5810    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.6350    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -2.9769    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -4.6073    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -3.3354    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.1045    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -3.6277    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.9445    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -1.5579    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    0.6768    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    2.9979   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    5.5260    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    6.2971   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.1184   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.9491   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.3781   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    3.0045   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    2.2679    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.5165    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    2.4905    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    0.7687    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -4.4618   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -3.7824    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -4.0362   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -2.0966    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 14  5  1  0
 28 15  1  0
 25 17  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃N₅O₄S

Average Molecular Weight

405.471

Monoisotopic Molecular Weight

405.147074939

IUPAC Name

3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-4-propoxybenzene-1-sulfonamide

Traditional Name

3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}-4-propoxybenzenesulfonamide

CAS Registry Number

Not Available

SMILES

CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1

InChI Identifier

InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)

InChI Key

WQAFYWMRZOZKJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Pyrazolopyrimidine
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrimidone
Pyrimidine
Organosulfonic acid amide
Azole
Pyrazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Vinylogous amide
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061071)
Liver (HMDB: HMDB0061071)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061071)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061071)

Cellular substructure

Cytoplasm (HMDB: HMDB0061071)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.76	ALOGPS
logP	1.58	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.55 m³·mol⁻¹	ChemAxon
Polarizability	42.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.028	31661259
DarkChem	[M-H]-	190.932	31661259
DeepCCS	[M+H]+	194.345	30932474
DeepCCS	[M-H]-	191.987	30932474
DeepCCS	[M-2H]-	225.914	30932474
DeepCCS	[M+Na]+	201.143	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.1	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-desalkyludenafil	CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1	4553.2	Standard polar	33892256
N-desalkyludenafil	CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1	3435.4	Standard non polar	33892256
N-desalkyludenafil	CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1	3840.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-desalkyludenafil,1TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3490.3	Semi standard non polar	33892256
N-desalkyludenafil,1TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3454.2	Standard non polar	33892256
N-desalkyludenafil,1TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	4910.9	Standard polar	33892256
N-desalkyludenafil,1TMS,isomer #2	CCCOC1=CC=C(S(N)(=O)=O)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	3616.6	Semi standard non polar	33892256
N-desalkyludenafil,1TMS,isomer #2	CCCOC1=CC=C(S(N)(=O)=O)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	3400.0	Standard non polar	33892256
N-desalkyludenafil,1TMS,isomer #2	CCCOC1=CC=C(S(N)(=O)=O)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	5724.8	Standard polar	33892256
N-desalkyludenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3409.5	Semi standard non polar	33892256
N-desalkyludenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3618.3	Standard non polar	33892256
N-desalkyludenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	4673.5	Standard polar	33892256
N-desalkyludenafil,2TMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	3507.9	Semi standard non polar	33892256
N-desalkyludenafil,2TMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	3542.3	Standard non polar	33892256
N-desalkyludenafil,2TMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	4579.6	Standard polar	33892256
N-desalkyludenafil,3TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	3509.6	Semi standard non polar	33892256
N-desalkyludenafil,3TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	3709.1	Standard non polar	33892256
N-desalkyludenafil,3TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(C)N=C2CCC	4413.8	Standard polar	33892256
N-desalkyludenafil,1TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3705.4	Semi standard non polar	33892256
N-desalkyludenafil,1TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3703.5	Standard non polar	33892256
N-desalkyludenafil,1TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	4831.5	Standard polar	33892256
N-desalkyludenafil,1TBDMS,isomer #2	CCCOC1=CC=C(S(N)(=O)=O)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	3786.1	Semi standard non polar	33892256
N-desalkyludenafil,1TBDMS,isomer #2	CCCOC1=CC=C(S(N)(=O)=O)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	3637.1	Standard non polar	33892256
N-desalkyludenafil,1TBDMS,isomer #2	CCCOC1=CC=C(S(N)(=O)=O)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	5593.3	Standard polar	33892256
N-desalkyludenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	3819.9	Semi standard non polar	33892256
N-desalkyludenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	4069.6	Standard non polar	33892256
N-desalkyludenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)[NH]1)N(C)N=C2CCC	4610.2	Standard polar	33892256
N-desalkyludenafil,2TBDMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	3852.7	Semi standard non polar	33892256
N-desalkyludenafil,2TBDMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	4035.1	Standard non polar	33892256
N-desalkyludenafil,2TBDMS,isomer #2	CCCOC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	4534.3	Standard polar	33892256
N-desalkyludenafil,3TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	4010.0	Semi standard non polar	33892256
N-desalkyludenafil,3TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	4399.9	Standard non polar	33892256
N-desalkyludenafil,3TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(C)N=C2CCC	4433.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-desalkyludenafil GC-MS (Non-derivatized) - 70eV, Positive	splash10-020r-1019000000-fdea9ecb4189975d6b81	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desalkyludenafil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desalkyludenafil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 10V, Positive-QTOF	splash10-0a4i-2003900000-fbfb45c5cdc0a6ca405a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 20V, Positive-QTOF	splash10-052f-8029300000-bac5e1d8f95641b772cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 40V, Positive-QTOF	splash10-0006-9051000000-be8093f6319f0247213c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 10V, Negative-QTOF	splash10-0udi-0006900000-33a0743ac9072a287881	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 20V, Negative-QTOF	splash10-01t9-2019100000-4384a83170a85809a9b5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 40V, Negative-QTOF	splash10-004i-9015000000-23d6431a49e4f2445a41	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 10V, Positive-QTOF	splash10-0a4i-0001900000-5544bd189b58d3c33673	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 20V, Positive-QTOF	splash10-03di-0019300000-0a180689861dba2386e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 40V, Positive-QTOF	splash10-0fl0-0039000000-1441eecd6f47419f7dc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 10V, Negative-QTOF	splash10-0udi-0000900000-f677417473f64057490a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 20V, Negative-QTOF	splash10-0ik9-2009200000-db0216d01db41be5a82a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyludenafil 40V, Negative-QTOF	splash10-00ov-9267000000-460bdae8f9d0a908636d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10024249

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-desalkyludenafil (HMDB0061071)

MOL for HMDB0061071 (N-desalkyludenafil)

3D MOL for HMDB0061071 (N-desalkyludenafil)

3D SDF for HMDB0061071 (N-desalkyludenafil)

3D-SDF for HMDB0061071 (N-desalkyludenafil)

PDB for HMDB0061071 (N-desalkyludenafil)

3D PDB for HMDB0061071 (N-desalkyludenafil)

SMILES for HMDB0061071 (N-desalkyludenafil)

INCHI for HMDB0061071 (N-desalkyludenafil)

Structure for HMDB0061071 (N-desalkyludenafil)

3D Structure for HMDB0061071 (N-desalkyludenafil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra