Mrv0541 02231219012D          

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M  END
> <DATABASE_ID>
BMDB0001260

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)

> <INCHI_KEY>
IWVSYNGKNZFSSA-UHFFFAOYSA-N

> <FORMULA>
C21H35N9O15P2

> <MOLECULAR_WEIGHT>
715.5014

> <EXACT_MASS>
715.172784519

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02278763060895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[(E)-[amino({5-[({[({[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}amino)methylidene]amino]pentanoic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-9.391933538346354

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1401904122356714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6345278767047207

> <JCHEM_PKA_STRONGEST_BASIC>
10.769492052294371

> <JCHEM_POLAR_SURFACE_AREA>
385.02000000000004

> <JCHEM_REFRACTIVITY>
151.2669

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001260

> <GENERIC_NAME>
ADP-Ribosyl-L-arginine

> <SYNONYMS>
N(omega)-(ADP-D-ribosyl)-arginine; N(omega)-(ADP-D-ribosyl)-L-arginine; N(omega)-(ADP-delta-ribosyl)-arginine; N(omega)-(ADP-delta-ribosyl)-L-arginine; N(w)-(ADP-D-ribosyl)-arginine; N(w)-(ADP-D-ribosyl)-L-arginine; N(w)-(ADP-delta-ribosyl)-arginine; N(w)-(ADP-delta-ribosyl)-L-arginine; N2-(ADP-D-ribosyl)-L-arginine; N2-(ADP-delta-ribosyl)-L-arginine

$$$$