Mrv1652309042000322D          

 35 37  0  0  0  0            999 V2000
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 9994.121910001.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.552910001.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0311 9999.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5233 9998.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7455 9999.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4604 9999.8770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.3741 9999.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872910000.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2857 9999.8812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0014 9999.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.873210000.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.698210000.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4287 9998.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.8580 9999.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.428710001.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.714810000.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10004.4293 9999.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1438 9999.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.143810000.7058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9998.3126 9999.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB004980

> <DATABASE_NAME>
CDB

> <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]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-CGAXJHMRSA-N

> <FORMULA>
C16H26N2O15P2

> <MOLECULAR_WEIGHT>
548.3296

> <EXACT_MASS>
548.080841196

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88827009428287

> <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}({[(2R,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>
3.1763386933118705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326140016891394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999996

> <JCHEM_REFRACTIVITY>
107.7585

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtdp-β-L-rhamnose

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004980

> <GENERIC_NAME>
Deoxythymidine diphosphate-L-rhamnose

$$$$