Mrv0541 08131209262D          

 61 63  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB000953

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1

> <INCHI_KEY>
BEYYLHUMFMWPLH-AXEMQUGESA-N

> <FORMULA>
C28H46N7O17P3S

> <MOLECULAR_WEIGHT>
877.688

> <EXACT_MASS>
877.188373307

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93036652718018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-4.681509363186936

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.884506580266451

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206624059237599

> <JCHEM_PKA_STRONGEST_BASIC>
4.959393156773976

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
197.0799000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylhex-4-enoyl-coa

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20105

> <GENERIC_NAME>
5-Methylhex-4-enoyl-CoA

$$$$