Mrv1533005141521412D
31 33 0 0 0 0 999 V2000
1.0097 -6.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 -7.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 -7.9161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 -8.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 -7.8298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0291 -8.0023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.9234 -5.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 -5.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 -4.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -3.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -5.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1715 -4.1070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -3.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
7 12 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
17 22 2 0 0 0 0
14 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
M CHG 4 5 -1 6 -1 28 -1 31 -1
M END
> <DATABASE_ID>
FDB030653
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(COP([O-])([O-])=O)OC(C1O)N1C=NC2=C1N=CN=C2NC(CC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4
> <INCHI_KEY>
OFBHPPMPBOJXRT-UHFFFAOYSA-J
> <FORMULA>
C14H14N5O11P
> <MOLECULAR_WEIGHT>
459.266
> <EXACT_MASS>
459.044937608
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
38.33278993347436
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate
> <ALOGPS_LOGP>
-0.52
> <JCHEM_LOGP>
-5.159466057697202
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.1435866720281194
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2194431247308155
> <JCHEM_PKA_STRONGEST_BASIC>
4.575757208912829
> <JCHEM_POLAR_SURFACE_AREA>
257.99999999999994
> <JCHEM_REFRACTIVITY>
115.60659999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.99e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}purin-6-yl)amino]butanedioate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030653
> <GENERIC_NAME>
adenylo-succinate
$$$$