Mrv1652305152017282D          

 29 30  0  0  0  0            999 V2000
 9998.077710001.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.866110001.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.331210000.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.859510001.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.045510000.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.757710000.0543    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4309 9998.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3481 9999.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1715 9999.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.572610000.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.858210000.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.143610000.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1436 9999.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8581 9998.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5726 9999.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9545 9999.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287110000.4564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.542010001.2410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.367010001.2410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.621910000.4564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.472010000.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.186210000.0531    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.7755 9999.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.6012 9999.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.902610000.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.616910000.0532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.333210000.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2061 9999.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.0319 9999.3384    0.0000 O   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  2  0  0  0  0
  6  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11  4  2  0  0  0  0
 13  7  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18  1  1  6  0  0  0
 17 10  1  1  0  0  0
 19  2  1  6  0  0  0
 20  3  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 25  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00326

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PGAVKCOVUIYSFO-XVFCMESISA-N

> <FORMULA>
C9H15N2O15P3

> <MOLECULAR_WEIGHT>
484.1411

> <EXACT_MASS>
483.968527356

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37877246027401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.3824051309999996

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5314754518123546

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952816790642988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628436077

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
85.18429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine 5'-triphosphoric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00326

> <GENERIC_NAME>
Uridine triphosphate

> <SYNONYMS>
5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uridine triphosphic acid; Uteplex; UTP

$$$$