Mrv0541 10231212422D          

 50 53  0  0  0  0            999 V2000
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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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   -3.1518   -4.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000960

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CO)[C@@]1([H])OC([H])(OP(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@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1

> <INCHI_KEY>
KMSFWBYFWSKGGR-RQWOTHMISA-N

> <FORMULA>
C17H27N5O16P2

> <MOLECULAR_WEIGHT>
619.3677

> <EXACT_MASS>
619.092802865

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
52.501108062417224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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)phosphoryl)oxy]({[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-8.038258147170092

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6346015412797454

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7329410523547581

> <JCHEM_PKA_STRONGEST_BASIC>
4.995083454548712

> <JCHEM_POLAR_SURFACE_AREA>
331.98

> <JCHEM_REFRACTIVITY>
123.04829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20112

> <GENERIC_NAME>
ADP-D-Glycero-D-manno-heptose

$$$$