Mrv1533007211515262D          
 
 38 40  0  0  1  0            999 V2000
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   15.0776   -8.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726   -9.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3889  -10.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3662   -8.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8043   -8.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3141  -10.1397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5639  -10.9269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3662   -7.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6509   -8.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8043   -7.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -9.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756  -11.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0814   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5159   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9176  -10.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0776   -6.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925  -10.4273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713  -10.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925   -9.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925  -11.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463  -10.4273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250  -10.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   -9.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463  -11.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097  -10.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9097  -11.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1908  -10.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908  -12.0773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6250  -12.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792  -10.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4792  -11.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1908  -12.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753  -10.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753  -12.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379  -12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115  -11.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281  -12.7871    0.0000 C   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
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  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
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 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 31 34  1  1  0  0  0
 32 35  1  1  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005845

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@H]1O[C@H](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)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1

> <INCHI_KEY>
YHXQWYBLXUELDA-HYPDDMKDSA-N

> <FORMULA>
C18H29N3O15P2

> <MOLECULAR_WEIGHT>
589.384

> <EXACT_MASS>
589.107391242

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.548513986937465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-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>
-0.98

> <JCHEM_LOGP>
-2.9415447533333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176355439875269

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7329713050542739

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430989333526675

> <JCHEM_POLAR_SURFACE_AREA>
259.94999999999993

> <JCHEM_REFRACTIVITY>
118.85979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-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>
ECMDB23903

> <GENERIC_NAME>
dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose

$$$$