Mrv0541 02231216102D
26 28 0 0 1 0 999 V2000
-3.6889 -2.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -2.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1090 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 -1.5456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9695 -0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -1.2681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5013 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 -1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -0.8556 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0
-2.4849 -0.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 -0.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 -0.8556 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 -0.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 -1.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7545 -0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5614 -0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6477 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8940 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8078 -2.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 -3.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2289 -3.0423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3151 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0688 -1.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 6 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 1 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
4 17 1 6 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
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000509
> <DATABASE_NAME>
M2MDB
> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
> <INCHI_KEY>
BKUSIKGSPSFQAC-RRKCRQDMSA-N
> <FORMULA>
C10H14N4O10P2
> <MOLECULAR_WEIGHT>
412.1865
> <EXACT_MASS>
412.018515712
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
33.01061256029938
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.00
> <JCHEM_LOGP>
-2.696428514121602
> <ALOGPS_LOGS>
-2.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.3256418416911413
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286544433691713
> <JCHEM_PKA_STRONGEST_BASIC>
2.66643634216534
> <JCHEM_POLAR_SURFACE_AREA>
202.03000000000003
> <JCHEM_REFRACTIVITY>
81.1335
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.62e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyinosine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB03536
> <GENERIC_NAME>
DIDP
$$$$