Mrv1652309152018162D          

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 9998.5237 9998.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.031310000.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5540 9998.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7456 9999.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.460310000.0213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9994.123510001.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3737 9999.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872710000.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.285110000.0234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0006 9999.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.872710000.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.697510000.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4275 9998.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.1430 9998.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8564 9999.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10005.1430 9997.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.856410001.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.143010002.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.552710001.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.838210000.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.838210000.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5527 9999.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.9784 9999.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9998.0583 9998.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3132 9999.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.428210001.2615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000120

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(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-/m1/s1

> <INCHI_KEY>
LFTYTUAZOPRMMI-CFRASDGPSA-N

> <FORMULA>
C17H27N3O17P2

> <MOLECULAR_WEIGHT>
607.3537

> <EXACT_MASS>
607.081569477

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.388706252002585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791675779187587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.40999999999997

> <JCHEM_REFRACTIVITY>
117.55709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-N-acetyl-α-D-glucosamine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00290

> <GENERIC_NAME>
Uridine diphosphate-N-acetylglucosamine

$$$$