Mrv1652309092223422D
20 22 0 0 1 0 999 V2000
-1.7643 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1831 1.8341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3984 2.0890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 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
0.6411 -1.1104 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
1.3556 0.1271 0.0000 N 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
2.0701 -1.1104 0.0000 N 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
1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
6 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
13 18 2 0 0 0 0
18 19 1 0 0 0 0
4 20 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0341419
> <DATABASE_NAME>
hmdb
> <SMILES>
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(O)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
> <INCHI_KEY>
HPHXOIULGYVAKW-IOSLPCCCSA-N
> <FORMULA>
C11H14N4O5
> <MOLECULAR_WEIGHT>
282.256
> <EXACT_MASS>
282.096419567
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
26.113588767906936
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-9H-purin-6-ol
> <JCHEM_LOGP>
-0.9224767356666668
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.012736554547818
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654248265348699
> <JCHEM_PKA_STRONGEST_BASIC>
-0.12317768137853913
> <JCHEM_POLAR_SURFACE_AREA>
122.75000000000001
> <JCHEM_REFRACTIVITY>
65.22729999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-ol
> <JCHEM_VEBER_RULE>
0
$$$$