Mrv0541 02231219072D          

 35 37  0  0  1  0            999 V2000
   20.8955   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6847    0.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6508   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3051   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5754   -0.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8236   -1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0979   -0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1432   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6395    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7896    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3341   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2668    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8015    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1761   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0526    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3524   -0.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489    0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7013   -0.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8776   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979    0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780   -0.9355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1711   -1.7489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4783   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645   -2.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8845   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7717   -0.9251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7648   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480   -2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 31 34  1  1  0  0  0
 32 35  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000370

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1

> <INCHI_KEY>
PSXWNITXWWECNY-SRPWTXKTSA-N

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.3137

> <EXACT_MASS>
546.065191132

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19479385134565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.038333385333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156267955531494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324983702137238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
247.91999999999993

> <JCHEM_REFRACTIVITY>
106.9918

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01399

> <GENERIC_NAME>
4,6-Dideoxy-4-oxo-dTDP-D-glucose

$$$$