2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one

C10H12N8O4 — CID 58603110

IUPAC2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
SMILES[N-]=[N+]=NCC1OC(n2ccn3c(=O)nc(N)nc23)C(O)C1O
InChIInChI=1S/C10H12N8O4/c11-8-14-9-17(1-2-18(9)10(21)15-8)7-6(20)5(19)4(22-7)3-13-16-12/h1-2,4-7,19-20H,3H2,(H2,11,15,21)
InChIKeyGEHOVERGPJZSEC-UHFFFAOYSA-N
MW308.26 g/mol
LogP-1.60
Rot. Bonds3

About 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one

2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 58603110) has the molecular formula C10H12N8O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID58603110
Molecular FormulaC10H12N8O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
SMILES[N-]=[N+]=NCC1OC(n2ccn3c(=O)nc(N)nc23)C(O)C1O
InChIInChI=1S/C10H12N8O4/c11-8-14-9-17(1-2-18(9)10(21)15-8)7-6(20)5(19)4(22-7)3-13-16-12/h1-2,4-7,19-20H,3H2,(H2,11,15,21)
InChIKeyGEHOVERGPJZSEC-UHFFFAOYSA-N
XLogP-1.60
TPSA176.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 92529200
2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 58603081
2-amino-8-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one;hydrate
CID 139060898
2-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 15955846
2-amino-8-[(2R,3S,4R,5R)-3-chloro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 11507980
2-amino-8-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 14861990
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
N-[1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 86589079
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one (CID 58603110) is 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one is [N-]=[N+]=NCC1OC(n2ccn3c(=O)nc(N)nc23)C(O)C1O.
What is the InChIKey of 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is GEHOVERGPJZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N8O4/c11-8-14-9-17(1-2-18(9)10(21)15-8)7-6(20)5(19)4(22-7)3-13-16-12/h1-2,4-7,19-20H,3H2,(H2,11,15,21).
What are the key properties of 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 308.26 g/mol, XLogP of -1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 58603110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).