Mrv1533005141512332D
33 35 0 0 0 0 999 V2000
-0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 -4.3528 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -6.4119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3119 -7.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 -8.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -8.2985 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.7968 -6.9636 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
1 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
15 20 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
26 33 2 0 0 0 0
22 33 1 0 0 0 0
M CHG 4 5 -1 9 -1 13 -1 14 -1
M END
> <DATABASE_ID>
FDB030635
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC2=C(NC(=O)N2C2OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(O)C2O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/p-4
> <INCHI_KEY>
JCHLKIQZUXYLPW-UHFFFAOYSA-J
> <FORMULA>
C10H12N5O15P3
> <MOLECULAR_WEIGHT>
535.149
> <EXACT_MASS>
534.95647002
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
38.628153835774754
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({[5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate
> <ALOGPS_LOGP>
-0.89
> <JCHEM_LOGP>
-4.001478886666666
> <ALOGPS_LOGS>
-1.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.531468782594704
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952789677228208
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645897843765294
> <JCHEM_POLAR_SURFACE_AREA>
320.65
> <JCHEM_REFRACTIVITY>
102.536
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.87e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(phosphonatooxy)phosphinate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030635
> <GENERIC_NAME>
8-oxo-GTP
$$$$