Summary

IMPPAT Phytochemical identifier: IMPHY007422

Phytochemical name: Orotidine

Synonymous chemical names:
orotidine

External chemical identifiers:
CID:92751, ChEBI:25722, ZINC:ZINC000006090924, FDASRS:B350MC02GZ, SureChEMBL:SCHEMBL20894, MolPort-016-580-883

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)cc1C(=O)O

InChI:
InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1

InChIKey:
FKCRAVPPBFWEJD-XVFCMESISA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))nc=O)[nH]c=O)cc6C=O)O

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

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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 nucleosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Nucleosides

NP Classifier Class: Pyrimidine nucleos(t)ides

NP-Likeness score: 0.845

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Chemical structure download