methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

C9H13N3O6 — CID 172676671

IUPACmethyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)n1
InChIInChI=1S/C9H13N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-15H,2H2,1H3/t4-,5?,6+,8-/m1/s1
InChIKeyRFJYLFZDYHCYNF-TZLAVLDLSA-N
MW259.22 g/mol
LogP-2.32
Rot. Bonds3

About methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 172676671) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
PubChem CID172676671
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Namemethyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)n1
InChIInChI=1S/C9H13N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-15H,2H2,1H3/t4-,5?,6+,8-/m1/s1
InChIKeyRFJYLFZDYHCYNF-TZLAVLDLSA-N
XLogP-2.32
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-2.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
CID 58143695
(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524230
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate
CID 164669102
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433
2-[1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetamide
CID 139901304
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide
CID 173484429
phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524240

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (CID 172676671) is methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)n1.
What is the InChIKey of methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is RFJYLFZDYHCYNF-TZLAVLDLSA-N. The full InChI is InChI=1S/C9H13N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-15H,2H2,1H3/t4-,5?,6+,8-/m1/s1.
What are the key properties of methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 259.22 g/mol, XLogP of -2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 172676671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).