Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007121

Phytochemical name: 5-Methylcytosine

Synonymous chemical names:
5-methylcytosine

External chemical identifiers:
CID:CID_65040, ChEBI:CHEBI:27551, ZINC:ZINC000000394712, FDASRS:6R795CQT4H, SureChEMBL:SCHEMBL22008, MolPort-004-759-608

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Chemical structure information

SMILES:
Cc1cnc(=O)[nH]c1N

InChI:
InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

InChIKey:
LRSASMSXMSNRBT-UHFFFAOYSA-N

DeepSMILES:
Cccnc=O)[nH]c6N

Functional groups:
cN, cnc, c=O, c[nH]c

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS003503, MSBNK-RIKEN_ReSpect-PS003502, MSBNK-RIKEN_ReSpect-PS003501, MSBNK-RIKEN-PR100017, MSBNK-RIKEN-PR100016, MSBNK-Osaka_Univ-OUF00081, MSBNK-Keio_Univ-KO003366, MSBNK-Keio_Univ-KO003365, MSBNK-Keio_Univ-KO003363, MSBNK-Antwerp_Univ-METOX_P200101_EF88, MSBNK-Antwerp_Univ-METOX_P200101_F638, MSBNK-Keio_Univ-KO003364, MSBNK-Keio_Univ-KO003362, MSBNK-Antwerp_Univ-METOX_P200101_FB57

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1nccc[nH]1

Scaffold Graph/Node level:
OC1NCCCN1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: pteridine alkaloids

NP-Likeness score: -0.409

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Chemical structure download