Mrv1652309152004292D          

 28 29  0  0  0  0            999 V2000
 9996.843310001.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4118 9998.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.322010000.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.855810001.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.037610000.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.753310000.0585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.3408 9999.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1658 9999.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.842010000.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.127510000.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1275 9999.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8420 9998.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5565 9999.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.556510000.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9425 9999.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.275110000.4619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.530010001.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.355010001.2465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.609910000.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.467010000.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.182610000.0585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.7701 9999.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5951 9999.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.896310000.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.612010000.0585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.325610000.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1995 9999.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.0245 9999.3444    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  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 14  1  0  0  0  0
 13 14  1  0  0  0  0
  1  9  2  0  0  0  0
 11  2  2  0  0  0  0
 16 14  1  1  0  0  0
 19  3  1  1  0  0  0
 18  4  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00201

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
AHCYMLUZIRLXAA-SHYZEUOFSA-N

> <FORMULA>
C9H15N2O14P3

> <MOLECULAR_WEIGHT>
468.1417

> <EXACT_MASS>
467.973612734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62232591208335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.481767067999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5314813358820283

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895283016694572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403441558865627

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.67359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dUTP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00201

> <GENERIC_NAME>
Deoxyuridine triphosphate

> <SYNONYMS>
2'-deoxyuridine 5'-triphosphate; 2'-Deoxyuridine-5'-triphosphorate; 2'-Deoxyuridine-5'-triphosphoric acid; 2'-Deoxyuridine-5'-triphosphoric acid = dUTP; Deoxy-utp; Deoxyuridine triphosphate; Deoxyuridine triphosphic acid; Deoxyuridine-5'-Triphosphate; dUTP

$$$$