2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C11H15N5O5 — CID 135870546

IUPAC2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1ncc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C11H15N5O5/c1-11(20)6(18)5(3-17)21-7(11)8-13-2-4-9(19)14-10(12)15-16(4)8/h2,5-7,17-18,20H,3H2,1H3,(H3,12,14,15,19)/t5-,6-,7+,11-/m1/s1
InChIKeyJBHVJPXLXOQTCM-FHZUQPTBSA-N
MW297.27 g/mol
LogP-2.46
Rot. Bonds2

About 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135870546) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135870546
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1ncc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C11H15N5O5/c1-11(20)6(18)5(3-17)21-7(11)8-13-2-4-9(19)14-10(12)15-16(4)8/h2,5-7,17-18,20H,3H2,1H3,(H3,12,14,15,19)/t5-,6-,7+,11-/m1/s1
InChIKeyJBHVJPXLXOQTCM-FHZUQPTBSA-N
XLogP-2.46
TPSA158.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135910196
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135876025
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 70685906
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 160717480
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]imidazole-4-carboxamide
CID 123674888
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one
CID 87983801
2-amino-9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 141262048

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135870546) is 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1ncc2c(=O)[nH]c(N)nn12.
What is the InChIKey of 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is JBHVJPXLXOQTCM-FHZUQPTBSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-11(20)6(18)5(3-17)21-7(11)8-13-2-4-9(19)14-10(12)15-16(4)8/h2,5-7,17-18,20H,3H2,1H3,(H3,12,14,15,19)/t5-,6-,7+,11-/m1/s1.
What are the key properties of 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 297.27 g/mol, XLogP of -2.46, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135870546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).