Mrv0541 02231219412D
27 29 0 0 1 0 999 V2000
26.6615 -10.0907 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.9610 -8.6935 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.4078 -9.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9151 -10.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4465 -9.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5141 -8.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3489 -8.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0649 -13.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0680 -12.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1294 -12.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8764 -10.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5731 -9.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8618 -16.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3569 -14.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8618 -14.2310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.1473 -15.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.3569 -15.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.3620 -11.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6132 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6155 -12.2730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.3983 -13.3543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.3998 -12.5293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.5763 -14.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8618 -15.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5763 -15.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1473 -14.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8384 -15.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 12 2 0 0 0 0
4 18 1 0 0 0 0
21 8 1 1 0 0 0
22 9 1 1 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
13 24 2 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 24 1 0 0 0 0
16 26 2 0 0 0 0
17 25 1 0 0 0 0
17 27 2 0 0 0 0
20 18 1 6 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023146
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1
> <INCHI_KEY>
JPXZQMKKFWMMGK-VTHZCTBJSA-N
> <FORMULA>
C10H14N4O11P2
> <MOLECULAR_WEIGHT>
428.1859
> <EXACT_MASS>
428.013430334
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
33.7480237727735
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
-0.99
> <JCHEM_LOGP>
-3.588285764237081
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.3209774826690954
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.654971809008338
> <JCHEM_PKA_STRONGEST_BASIC>
1.7269501042007134
> <JCHEM_POLAR_SURFACE_AREA>
222.26
> <JCHEM_REFRACTIVITY>
82.6442
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023146
> <GENERIC_NAME>
Inosine 5'-diphosphate
$$$$