Summary

IMPPAT Phytochemical identifier: IMPHY000797

Phytochemical name: 4-CDP-2-C-methyl-D-erythritol

Synonymous chemical names:
4-cytidine 5-diphospho-2-c-methyl-d-erythritol

External chemical identifiers:
CID:443199, ChEMBL:CHEMBL1231708, ChEBI:16578, ZINC:ZINC000008419042, SureChEMBL:SCHEMBL254288

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Chemical structure information

SMILES:
OC[C@@]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(O)C

InChI:
InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1

InChIKey:
YFAUKWZNPVBCFF-XHIBXCGHSA-N

DeepSMILES:
OC[C@@][C@@H]COP=O)OP=O)OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncccnc6=O)))N))))))))))O)))O))))O))O)C

Functional groups:
CO, COC, COP(=O)(O)OP(=O)(O)OC, c=O, cN, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ncccn1C1CCCO1

Scaffold Graph/Node level:
OC1NCCCN1C1CCCO1

Scaffold Graph level:
CC1CCCCC1C1CCCC1

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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: Aminosugars and aminoglycosides

NP Classifier Class: Aminosugars

NP-Likeness score: 1.704

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Chemical structure download