Mrv0541 02231219452D
30 32 0 0 1 0 999 V2000
20.8905 -13.6626 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.1901 -12.2654 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.4895 -10.8682 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3585 -16.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2970 -15.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1441 -14.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6369 -12.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6756 -13.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1054 -13.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0908 -20.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7431 -11.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5779 -11.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8021 -12.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2746 -10.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2359 -10.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7045 -11.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5860 -17.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5860 -19.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0908 -17.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3764 -19.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6288 -16.1012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8422 -17.1798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8446 -15.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.6273 -16.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5910 -15.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8054 -18.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0675 -18.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8054 -19.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0908 -19.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3764 -18.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
21 5 1 1 0 0 0
6 25 1 0 0 0 0
10 29 2 0 0 0 0
22 17 1 6 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 26 1 0 0 0 0
19 30 1 0 0 0 0
20 29 1 0 0 0 0
20 30 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 6 0 0 0
26 28 2 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000593
> <DATABASE_NAME>
M2MDB
> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
> <INCHI_KEY>
UFJPAQSLHAGEBL-RRKCRQDMSA-N
> <FORMULA>
C10H15N4O13P3
> <MOLECULAR_WEIGHT>
492.1664
> <EXACT_MASS>
491.984846122
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
36.03238818872843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.26
> <JCHEM_LOGP>
-3.8224057695977476
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.320492541990632
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8893008689967639
> <JCHEM_PKA_STRONGEST_BASIC>
2.8488337366654934
> <JCHEM_POLAR_SURFACE_AREA>
248.55999999999995
> <JCHEM_REFRACTIVITY>
92.00640000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04063
> <GENERIC_NAME>
2'-Deoxyinosine triphosphate
$$$$