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

C10H14FN5O5 — CID 139060898

IUPAC2-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
SMILESNc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1.O
InChIInChI=1S/C10H12FN5O4.H2O/c11-5-6(18)4(3-17)20-7(5)15-1-2-16-9(15)13-8(12)14-10(16)19;/h1-2,4-7,17-18H,3H2,(H2,12,14,19);1H2/t4-,5+,6-,7-;/m1./s1
InChIKeyLGRWZMUURWLKAK-RAPQHUHKSA-N
MW303.25 g/mol
LogP-2.76
Rot. Bonds2

About 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

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 (PubChem CID 139060898) has the molecular formula C10H14FN5O5 and a molecular weight of 303.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139060898
Molecular FormulaC10H14FN5O5
Molecular Weight303.25 g/mol
Exact Mass303.10
IUPAC Name2-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
SMILESNc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1.O
InChIInChI=1S/C10H12FN5O4.H2O/c11-5-6(18)4(3-17)20-7(5)15-1-2-16-9(15)13-8(12)14-10(16)19;/h1-2,4-7,17-18H,3H2,(H2,12,14,19);1H2/t4-,5+,6-,7-;/m1./s1
InChIKeyLGRWZMUURWLKAK-RAPQHUHKSA-N
XLogP-2.76
TPSA159.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
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,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 15955846
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
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
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
2-amino-8-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 14861990
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1.O.
What is the InChIKey of 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?
The InChIKey is LGRWZMUURWLKAK-RAPQHUHKSA-N. The full InChI is InChI=1S/C10H12FN5O4.H2O/c11-5-6(18)4(3-17)20-7(5)15-1-2-16-9(15)13-8(12)14-10(16)19;/h1-2,4-7,17-18H,3H2,(H2,12,14,19);1H2/t4-,5+,6-,7-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 303.25 g/mol, XLogP of -2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139060898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).