Mrv0541 02241222022D          

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M  END
> <DATABASE_ID>
YMDB00029

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
CUNFRFHBHMFVPH-KEOHHSTQSA-N

> <FORMULA>
C15H24N5O17P3

> <MOLECULAR_WEIGHT>
639.2956

> <EXACT_MASS>
639.038003903

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
51.78909139918233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-7.433116159354702

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8639078524049504

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0789773904840052

> <JCHEM_PKA_STRONGEST_BASIC>
4.97195109117355

> <JCHEM_POLAR_SURFACE_AREA>
338.04999999999995

> <JCHEM_REFRACTIVITY>
121.99619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp-ribose 1''-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00029

> <GENERIC_NAME>
ADP-D-ribose 1''-phosphate

> <SYNONYMS>
ADP-ribose 1''-phosphate; ADP-Ribose 1''-phosphoric acid; Appr1p

$$$$