Mrv0541 02241201472D
32 34 0 0 1 0 999 V2000
13.4695 -4.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8821 -4.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6445 -4.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4695 -5.6504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -4.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6445 -5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0216 -3.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7753 -3.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6891 -4.7643 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
12.2320 -3.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4898 -3.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -6.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3022 -5.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1091 -5.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2159 -6.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9696 -6.4724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5216 -5.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1411 -7.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3421 -5.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6777 -6.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4982 -6.7855 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.4120 -7.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5844 -5.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3187 -6.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6542 -7.6254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.4079 -7.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9898 -8.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9006 -7.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8102 -8.4653 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.7240 -9.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8965 -7.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6308 -8.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 2 0 0 0 0
7 1 1 0 0 0 0
2 1 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
11 8 2 0 0 0 0
12 6 1 0 0 0 0
9 13 1 6 0 0 0
15 13 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
16 18 1 1 0 0 0
19 17 1 0 0 0 0
22 21 2 0 0 0 0
23 21 1 0 0 0 0
24 21 1 0 0 0 0
20 21 1 0 0 0 0
26 25 2 0 0 0 0
27 25 1 0 0 0 0
28 25 1 0 0 0 0
24 25 1 0 0 0 0
30 29 2 0 0 0 0
31 29 1 0 0 0 0
32 29 1 0 0 0 0
27 29 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028320
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC(=O)C2=C(N1)N(C1C[C@H](O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1)C(=O)N2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4?,5?/m0/s1
> <INCHI_KEY>
BUZOGVVQWCXXDP-KLFYCJEISA-N
> <FORMULA>
C10H16N5O14P3
> <MOLECULAR_WEIGHT>
523.1804
> <EXACT_MASS>
522.990659781
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
39.750756351350766
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({[({[(3S)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
-4.545055855050448
> <ALOGPS_LOGS>
-1.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.340427720341765
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9935732315783339
> <JCHEM_PKA_STRONGEST_BASIC>
2.5860690099453763
> <JCHEM_POLAR_SURFACE_AREA>
289.09999999999997
> <JCHEM_REFRACTIVITY>
105.31209999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
({[(3S)-5-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028320
> <GENERIC_NAME>
8-Oxo-dGTP
$$$$