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

C10H12ClN5O5 — CID 11507980

IUPAC2-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
SMILESNc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)Cl)c2n1
InChIInChI=1S/C10H12ClN5O5/c11-10(20)5(18)4(3-17)21-6(10)15-1-2-16-8(15)13-7(12)14-9(16)19/h1-2,4-6,17-18,20H,3H2,(H2,12,14,19)/t4-,5-,6-,10-/m1/s1
InChIKeyIYJYLBMSBLKVPV-PLDPKQSISA-N
MW317.69 g/mol
LogP-2.35
Rot. Bonds2

About 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

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 (PubChem CID 11507980) has the molecular formula C10H12ClN5O5 and a molecular weight of 317.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID11507980
Molecular FormulaC10H12ClN5O5
Molecular Weight317.69 g/mol
Exact Mass317.05
IUPAC Name2-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
SMILESNc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)Cl)c2n1
InChIInChI=1S/C10H12ClN5O5/c11-10(20)5(18)4(3-17)21-6(10)15-1-2-16-8(15)13-7(12)14-9(16)19/h1-2,4-6,17-18,20H,3H2,(H2,12,14,19)/t4-,5-,6-,10-/m1/s1
InChIKeyIYJYLBMSBLKVPV-PLDPKQSISA-N
XLogP-2.35
TPSA148.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(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,5S)-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 14861990
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-[5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 58603110
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one
CID 143010666
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)Cl)c2n1.
What is the InChIKey of 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?
The InChIKey is IYJYLBMSBLKVPV-PLDPKQSISA-N. The full InChI is InChI=1S/C10H12ClN5O5/c11-10(20)5(18)4(3-17)21-6(10)15-1-2-16-8(15)13-7(12)14-9(16)19/h1-2,4-6,17-18,20H,3H2,(H2,12,14,19)/t4-,5-,6-,10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 317.69 g/mol, XLogP of -2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11507980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).