Mrv1652307202023202D          

 24 25  0  0  0  0            999 V2000
 9997.189910000.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7584 9998.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6710 9999.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.202810001.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.386710000.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1003 9999.6841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.816010000.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6878 9998.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5128 9998.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5358 9999.6962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1233 9998.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.251510000.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9483 9998.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.189210000.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4747 9999.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4747 9998.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1892 9998.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9037 9998.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9037 9999.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2903 9999.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.622910000.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.877810000.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.702810000.8710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.957710000.0864    0.0000 C   0  0  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24  3  1  1  0  0  0
 23  4  1  6  0  0  0
  1 14  2  0  0  0  0
 21 19  1  1  0  0  0
 16  2  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001000

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
QHWZTVCCBMIIKE-SHYZEUOFSA-N

> <FORMULA>
C9H14N2O11P2

> <MOLECULAR_WEIGHT>
388.1618

> <EXACT_MASS>
388.007282324

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.831689347500404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <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]phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.0599685889999995

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.210405158752114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717479360816935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344155883659

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999994

> <JCHEM_REFRACTIVITY>
72.8007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dUDP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001000

> <GENERIC_NAME>
dUDP

> <SYNONYMS>
2'-deoxyuridine-5'-diphosphate; deoxyuridine-diphosphate; dUDP

$$$$