Mrv1652309042000142D
27 29 0 0 1 0 999 V2000
2.3016 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 0.5296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -0.7574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 0.2799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9512 1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 1.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 0.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 -0.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 0.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 0.3146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1684 -0.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2091 0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -1.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 0.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 0.0162 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4884 0.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 -0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 0.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 0.0232 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 -0.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 0.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 0.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
5 2 1 1 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
15 17 1 1 0 0 0
16 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
6 7 2 0 0 0 0
9 12 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022338
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
> <INCHI_KEY>
CIKGWCTVFSRMJU-KVQBGUIXSA-N
> <FORMULA>
C10H15N5O10P2
> <MOLECULAR_WEIGHT>
427.2011
> <EXACT_MASS>
427.029414749
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
34.98723478823068
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
-1.45
> <JCHEM_LOGP>
-2.518337817879012
> <ALOGPS_LOGS>
-2.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.211180454774107
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.791789653298578
> <JCHEM_PKA_STRONGEST_BASIC>
0.44204991344968037
> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999995
> <JCHEM_REFRACTIVITY>
84.85619999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dGDP
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022338
> <GENERIC_NAME>
dGDP
$$$$