Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008393

Phytochemical name: Uridine-5'-diphosphate

Synonymous chemical names:
uridine diphosphate

External chemical identifiers:
CID:CID_6031, ChEMBL:CHEMBL130266, ChEBI:CHEBI:17659, ZINC:ZINC000004490939, FDASRS:5G0F599A1Y, SureChEMBL:SCHEMBL4245

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Chemical structure information

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

Functional groups:
CO, COP(=O)(O)OP(=O)(O)O, COC, cn(C)c, c=O, c[nH]c

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS036612, MSBNK-RIKEN_ReSpect-PS036610, MSBNK-RIKEN_ReSpect-PS036608, MSBNK-RIKEN_ReSpect-PS036607, MSBNK-RIKEN_ReSpect-PS036606, MSBNK-RIKEN_ReSpect-PS036609, MSBNK-RIKEN_ReSpect-PS036603, MSBNK-RIKEN_ReSpect-PS036602, MSBNK-RIKEN-PR100616, MSBNK-Antwerp_Univ-METOX_P102801_F638, MSBNK-RIKEN_ReSpect-PS036605

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Molecular scaffolds

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

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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

NP-Likeness score: 1.516

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Chemical structure download