Mrv0541 02231216542D          

 39 41  0  0  1  0            999 V2000
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   -3.3396   -5.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6251   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9106   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9473   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03397

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14+,15+,16-/m0/s1

> <INCHI_KEY>
InChIKey=LFTYTUAZOPRMMI-LSIJYXAZSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.618415659979696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
607.081569477

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N3O17P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
607.3537

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1591675836102326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-Diphosphate-N-Acetylglucosamine

$$$$