IMPPAT Phytochemical information: 
Uridine-5'-diphosphate

Uridine-5'-diphosphate
Summary

SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
DeepSMILES: O[C@@H][C@@H]COP=O)OP=O)O)O)))O))))O[C@H][C@@H]5O))nccc=O)[nH]c6=O
Scaffold Graph/Node/Bond level: O=c1ccn(C2CCCO2)c(=O)[nH]1
Scaffold Graph/Node level: OC1CCN(C2CCCO2)C(O)N1
Scaffold Graph level: CC1CCC(C2CCCC2)C(C)C1
Functional groups: CO; COP(=O)(O)OP(=O)(O)O; COC; cn(C)c; c=O; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Nucleosides, nucleotides, and analogues
ClassyFire Class: Pyrimidine nucleotides
ClassyFire Subclass: Pyrimidine ribonucleotides
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Nucleosides
Synonymous chemical names:
uridine diphosphate
External chemical identifiers:
CID:CID_6031; ChEMBL:CHEMBL130266; ChEBI:CHEBI:17659; ZINC:ZINC000004490939; FDASRS:5G0F599A1Y; SureChEMBL:SCHEMBL4245
Chemical structure download


Uridine-5'-diphosphate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 404.16
Log P RDKit -2.62
Topological polar surface area (Å2) RDKit 217.84
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 16
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.44
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.56
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Uridine-5'-diphosphate
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.268575


Uridine-5'-diphosphate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -12.12
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Uridine-5'-diphosphate
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001936ENSG00000174944P2RY149934BindingDB, ChEMBL, NPASS
TAR_EXP_001010ENSG00000186912P2RY45030BindingDB, ChEMBL, NPASS
TAR_EXP_001714ENSG00000084774CAD790ChEMBL, NPASS
TAR_EXP_001460ENSG00000171848RRM26241ChEMBL, NPASS
TAR_EXP_001459ENSG00000167325RRM16240ChEMBL, NPASS
TAR_EXP_001086ENSG00000154269ENPP35169ChEMBL, NPASS
TAR_EXP_001084ENSG00000197594ENPP15167ChEMBL, NPASS
TAR_EXP_001015ENSG00000048392RRM2B50484ChEMBL, NPASS
TAR_EXP_001011ENSG00000171631P2RY65031BindingDB, ChEMBL, NPASS
TAR_EXP_001009ENSG00000175591P2RY25029BindingDB, ChEMBL, NPASS
TAR_EXP_001008ENSG00000169860P2RY15028ChEMBL, NPASS
TAR_EXP_001728ENSG00000176208ATAD579915NPASS
TAR_EXP_001779ENSG00000147162OGT8473ChEMBL, NPASS