
  Mrv0541 02231220382D          

 35 37  0  0  1  0            999 V2000
   17.2028  -10.1744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9172   -8.9369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9643   -6.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2028  -11.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0837   -6.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0593  -13.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883  -13.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0593  -11.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9172   -8.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9172   -9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   -9.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8903   -4.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7422   -8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6153  -10.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0922   -8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795   -2.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7342   -4.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5849   -3.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2992   -6.3895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6318   -6.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0442   -5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2193   -5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7738  -12.6494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4883  -13.0619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7738  -11.8243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2028  -12.6494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4883  -11.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6318   -7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9172  -13.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9138   -5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698   -4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4289   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644   -3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6083   -4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
 20  5  1  6  0  0  0
  6 28  1  0  0  0  0
 24  7  1  1  0  0  0
 25  8  1  6  0  0  0
 26  9  1  1  0  0  0
 10 29  1  0  0  0  0
 13 32  2  0  0  0  0
 17 34  2  0  0  0  0
 23 18  1  1  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  1  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000667

> <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)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O15P2/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/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1

> <INCHI_KEY>
ZOSQFDVXNQFKBY-CZRCVJRHSA-N

> <FORMULA>
C16H26N2O15P2

> <MOLECULAR_WEIGHT>
548.3296

> <EXACT_MASS>
548.080841196

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26313925404746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[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}({[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-2.653509559666667

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563386971717415

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326140016891394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999998

> <JCHEM_REFRACTIVITY>
107.75849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtdp-L-rhamnose

> <JCHEM_VEBER_RULE>
0

$$$$
