(2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol

C9H12N6O4 — CID 59330625

IUPAC(2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc(-c3cn[nH]n3)n2)[C@@H](O)C1O
InChIInChI=1S/C9H12N6O4/c16-2-5-6(17)7(18)9(19-5)15-3-10-8(13-15)4-1-11-14-12-4/h1,3,5-7,9,16-18H,2H2,(H,11,12,14)/t5-,6?,7+,9-/m1/s1
InChIKeyWVKYTWZGOHGGDE-AOXOCZDOSA-N
MW268.23 g/mol
LogP-2.33
Rot. Bonds3

About (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol

(2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol (PubChem CID 59330625) has the molecular formula C9H12N6O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
PubChem CID59330625
Molecular FormulaC9H12N6O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name(2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc(-c3cn[nH]n3)n2)[C@@H](O)C1O
InChIInChI=1S/C9H12N6O4/c16-2-5-6(17)7(18)9(19-5)15-3-10-8(13-15)4-1-11-14-12-4/h1,3,5-7,9,16-18H,2H2,(H,11,12,14)/t5-,6?,7+,9-/m1/s1
InChIKeyWVKYTWZGOHGGDE-AOXOCZDOSA-N
XLogP-2.33
TPSA142.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-(2H-tetrazol-5-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 22213612
(2R,5R)-2-(hydroxymethyl)-5-[3-(1H-pyrazol-5-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 70885247
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 142769782
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
2-[1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetamide
CID 139901304
(2R,3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)(313C)oxolane-3,4-diol
CID 11401650
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
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol (CID 59330625) is (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc(-c3cn[nH]n3)n2)[C@@H](O)C1O.
What is the InChIKey of (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol?
The InChIKey is WVKYTWZGOHGGDE-AOXOCZDOSA-N. The full InChI is InChI=1S/C9H12N6O4/c16-2-5-6(17)7(18)9(19-5)15-3-10-8(13-15)4-1-11-14-12-4/h1,3,5-7,9,16-18H,2H2,(H,11,12,14)/t5-,6?,7+,9-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol?
(2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol has a molecular weight of 268.23 g/mol, XLogP of -2.33, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(hydroxymethyl)-5-[3-(2H-triazol-4-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 59330625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).