Molecule

7-cyano-7-deazaguanine

AlkaPlorer ID: AK104256

Synonym: None

IUPAC Name: 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile

SMILES: N#CC1=CNC2=C1C(O)=NC(=N)N2

InChI: InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)

InChIKey: FMKSMYDYKXQYRV-UHFFFAOYSA-N

PubChem CID: 135446206

CAS: 69205-79-4

LOTUS: LTS0064486

NPASS: NPC327941

COCONUT: CNP0322527

{

NPAtlas: NPA030018

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces qinglanensis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 175.15099999999998

TPSA？: 112.34

MolLogP？: -0.0522499999999999

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Leishmania major	Pteridine reductase 1	Ki	27000.0	nM	10.1021/jm901059x
None	Unchecked	Ki	5800.0	nM	10.1021/jm901059x

AKRT ID	Reaction	Reaction Link ID
AKRT000875	OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)(O)O.N#Cc1c[nH]c2nc(N)[nH]c(=O)c12>>OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)(O)O	RXN-12144
AKRT015783	N#Cc1c[nH]c2[nH]c(=N)[nH]c(=O)c12>>N=c1[nH]c(=O)c2c(CN)c[nH]c2[nH]1	enzymemap_24296
AKRT015784	N#Cc1c[nH]c2nc(N)[nH]c(=O)c12.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O>>N#Cc1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	RXN-12150
AKRT015785	N#Cc1c[nH]c2nc(N)[nH]c(=O)c12>>NCc1c[nH]c2nc(N)[nH]c(=O)c12	RXN0-4022
AKRT021108	Nc1nc2[nH]cc(C(=O)O)c2c(=O)[nH]1>>N#Cc1c[nH]c2nc(N)[nH]c(=O)c12	RXN-12093