Mrv1652309042000362D          

 35 37  0  0  0  0            999 V2000
 9996.793510001.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.581310001.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0472 9999.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.575910001.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.760210000.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4739 9999.8778    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1477 9998.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.186110000.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0622 9999.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8856 9999.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9087 9999.8901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.620910000.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4949 9999.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3183 9999.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6705 9999.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.003110000.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.258010001.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.083010001.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.337910000.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.574510000.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8600 9999.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8600 9999.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5745 9998.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2890 9999.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2890 9999.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.3286 9999.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.3286 9999.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.0431 9998.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.7575 9999.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.7576 9999.8995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.043110000.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.043110001.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.472110000.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.4720 9998.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.0432 9997.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
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 19  3  1  1  0  0  0
 22 23  1  0  0  0  0
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 20 21  1  0  0  0  0
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 20 25  1  0  0  0  0
 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  1  6  0  0  0
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 29 34  1  1  0  0  0
 28 35  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005035

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1

> <INCHI_KEY>
DRDCJEIZVLVWNC-SLBWPEPYSA-N

> <FORMULA>
C15H24N2O16P2

> <MOLECULAR_WEIGHT>
550.3024

> <EXACT_MASS>
550.060105754

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.69531907668094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-3.582197307666667

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763143727895122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326082816637296

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122141796192597

> <JCHEM_POLAR_SURFACE_AREA>
274.8

> <JCHEM_REFRACTIVITY>
105.23379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy([(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005035

> <GENERIC_NAME>
UDP-L-rhamnose

$$$$