Mrv0541 05041408512D          

 47 50  0  0  1  0            999 V2000
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   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -6.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03478

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1

> <INCHI_KEY>
BFNOPXRXIQJDHO-DLFWLGJNSA-N

> <FORMULA>
C17H25N5O15P2

> <MOLECULAR_WEIGHT>
601.3524

> <EXACT_MASS>
601.082238179

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9917262091372565

> <JCHEM_AVERAGE_POLARIZABILITY>
50.673801502416225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-5.720423477499784

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.2830270023306096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542479141773074

> <JCHEM_PKA_STRONGEST_BASIC>
4.9307312573526065

> <JCHEM_POLAR_SURFACE_AREA>
297.59000000000003

> <JCHEM_REFRACTIVITY>
120.27479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03478

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-O-Acetyl Adenosine-5-Diphosphoribose

$$$$