Summary

IMPPAT Phytochemical identifier: IMPHY006839

Phytochemical name: 1-Methylguanine

Synonymous chemical names:
1-methylguanine

External chemical identifiers:
CID:70315, ChEMBL:CHEMBL2396855, ChEBI:21803, ZINC:ZINC000012496101, FDASRS:1ATY0M8242, SureChEMBL:SCHEMBL20866

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Chemical structure information

SMILES:
Cn1c(N)nc2c(c1=O)[nH]cn2

InChI:
InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)

InChIKey:
RFLVMTUMFYRZCB-UHFFFAOYSA-N

DeepSMILES:
CncN)nccc6=O))[nH]cn5

Functional groups:
c=O, cN, c[nH]c, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cnc2nc[nH]c12

Scaffold Graph/Node level:
OC1NCNC2NCNC12

Scaffold Graph level:
CC1CCCC2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Imidazopyrimidines

ClassyFire Subclass: Purines and purine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids, pteridine alkaloids

NP-Likeness score: -0.478

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Chemical structure download