Mrv0541 08131209032D          

 37 40  0  0  0  0            999 V2000
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   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1518   -4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000585

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP(O)(=O)OC(=O)C2=C(O)C(O)=CC=C2)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1

> <INCHI_KEY>
ULPVJDOMCRTJSN-RVXWVPLUSA-N

> <FORMULA>
C17H18N5O10P

> <MOLECULAR_WEIGHT>
483.3261

> <EXACT_MASS>
483.079128333

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44883313547041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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}(2,3-dihydroxybenzoyloxy)phosphinic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.5633935969859616

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.251717743095863

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7783191307957664

> <JCHEM_PKA_STRONGEST_BASIC>
4.9884435819175

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
107.85229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(2,3-dihydroxybenzoyloxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04053

> <GENERIC_NAME>
(2,3-Dihydroxybenzoyl)adenylic acid

$$$$