2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one

C10H13N5O4S — CID 58603081

IUPAC2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
SMILESNc1nc(=O)n2ccn(C3OC(CS)C(O)C3O)c2n1
InChIInChI=1S/C10H13N5O4S/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(3-20)19-7/h1-2,4-7,16-17,20H,3H2,(H2,11,13,18)
InChIKeyNWYCCVSYPQJRBW-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.98
Rot. Bonds2

About 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one

2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 58603081) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID58603081
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
SMILESNc1nc(=O)n2ccn(C3OC(CS)C(O)C3O)c2n1
InChIInChI=1S/C10H13N5O4S/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(3-20)19-7/h1-2,4-7,16-17,20H,3H2,(H2,11,13,18)
InChIKeyNWYCCVSYPQJRBW-UHFFFAOYSA-N
XLogP-1.98
TPSA127.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', '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-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 58603110
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
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-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
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
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
4,6-diamino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 176652801

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one (CID 58603081) is 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one is Nc1nc(=O)n2ccn(C3OC(CS)C(O)C3O)c2n1.
What is the InChIKey of 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is NWYCCVSYPQJRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(3-20)19-7/h1-2,4-7,16-17,20H,3H2,(H2,11,13,18).
What are the key properties of 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one?
2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 299.31 g/mol, XLogP of -1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3,4-dihydroxy-5-(sulfanylmethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 58603081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).