Mrv0541 02241201502D
23 25 0 0 1 0 999 V2000
13.5756 -5.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7909 -5.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5756 -6.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2900 -5.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7909 -7.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0045 -6.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2900 -7.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0045 -5.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3060 -6.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2900 -8.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2059 -4.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9169 -3.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5349 -3.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2061 -3.8359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3847 -4.6414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8651 -5.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8380 -5.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9960 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3244 -2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1940 -4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0296 -5.0948 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2212 -4.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4495 -3.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
9 2 1 0 0 0 0
11 2 1 1 0 0 0
5 3 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
8 6 2 0 0 0 0
7 6 1 0 0 0 0
10 7 2 0 0 0 0
13 11 1 0 0 0 0
15 11 1 0 0 0 0
13 12 1 0 0 0 0
14 12 1 0 0 0 0
12 18 1 1 0 0 0
15 14 1 0 0 0 0
15 17 1 6 0 0 0
21 16 1 0 0 0 0
19 18 1 0 0 0 0
21 20 1 0 0 0 0
22 21 2 0 0 0 0
21 17 1 0 0 0 0
14 23 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028369
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
PGZVUSPTYXQADT-KQYNXXCUSA-N
> <FORMULA>
C10H13N4O8P
> <MOLECULAR_WEIGHT>
348.206
> <EXACT_MASS>
348.047099924
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
28.68855100570748
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.54
> <JCHEM_LOGP>
-3.881608913692417
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
5.695313134541019
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6829318131116655
> <JCHEM_PKA_STRONGEST_BASIC>
2.7390888230509347
> <JCHEM_POLAR_SURFACE_AREA>
175.73
> <JCHEM_REFRACTIVITY>
71.7713
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028369
> <GENERIC_NAME>
Inosine 2'-phosphate
$$$$