Mrv0541 02241222482D          

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   10.0734    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    1.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB00967

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1

> <INCHI_KEY>
SRNWOUGRCWSEMX-TYASJMOZSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14119457056868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-6.682939690657052

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671027389204469

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693393052916

> <JCHEM_POLAR_SURFACE_AREA>
291.52

> <JCHEM_REFRACTIVITY>
111.12329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp-D-ribose

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00967

> <GENERIC_NAME>
ADP-D-ribose

> <SYNONYMS>
(Rib5)ppA; 5-(adenosine 5'-pyrophosphoryl)-D-ribose; A5'pp5Rib; adenine-diphosphate-ribose; adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose; adenosine 5'-diphosphoribose; adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose; adenosine diphosphate ribose; AdoPPRib; ADP ribose; ADP-Rib; adp-ribose; ADP-riboses; ADPribose; D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate); ribose adenosinediphosphate

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