[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C13H22ClN5O6 — CID 10249157

IUPAC[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C13H21N5O6.ClH/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21;/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21);1H/t6-,7-,8-,9-,12-;/m0./s1
InChIKeyBZAMJGAXDMZZKX-JSNLFJDGSA-N
MW379.80 g/mol
LogP-2.06
Rot. Bonds6

About [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 10249157) has the molecular formula C13H22ClN5O6 and a molecular weight of 379.80 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID10249157
Molecular FormulaC13H22ClN5O6
Molecular Weight379.80 g/mol
Exact Mass379.13
IUPAC Name[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C13H21N5O6.ClH/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21;/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21);1H/t6-,7-,8-,9-,12-;/m0./s1
InChIKeyBZAMJGAXDMZZKX-JSNLFJDGSA-N
XLogP-2.06
TPSA175.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride with MolForge

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Related Compounds

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1-Pentofuranosyl-1H-1,2,4-triazole-3-carboxamide
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1-(2,3,5-Tri-O-acetyl-beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide
CID 3080793
Ribamide
CID 53384927
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 40629571
[5-(3-Carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 2962711
3'-Deoxyribavirin
CID 452722
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide
CID 6713992
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 9794820
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 44578625
5'-O-Acetylribavirin
CID 22792963

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 10249157) is [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O.Cl.
What is the InChIKey of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is BZAMJGAXDMZZKX-JSNLFJDGSA-N. The full InChI is InChI=1S/C13H21N5O6.ClH/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21;/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21);1H/t6-,7-,8-,9-,12-;/m0./s1.
What are the key properties of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 379.80 g/mol, XLogP of -2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 10249157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).