(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole

C8H16N4O5 — CID 174822749

IUPAC(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole
SMILESN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.c1nc[nH]n1
InChIInChI=1S/C6H13NO5.C2H3N3/c7-3-5(10)4(9)2(1-8)12-6(3)11;1-3-2-5-4-1/h2-6,8-11H,1,7H2;1-2H,(H,3,4,5)/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyHIVWSOZMZUUXQJ-NSEZLWDYSA-N
MW248.24 g/mol
LogP-3.45
Rot. Bonds1

About (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole (PubChem CID 174822749) has the molecular formula C8H16N4O5 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole
PubChem CID174822749
Molecular FormulaC8H16N4O5
Molecular Weight248.24 g/mol
Exact Mass248.11
IUPAC Name(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole
SMILESN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.c1nc[nH]n1
InChIInChI=1S/C6H13NO5.C2H3N3/c7-3-5(10)4(9)2(1-8)12-6(3)11;1-3-2-5-4-1/h2-6,8-11H,1,7H2;1-2H,(H,3,4,5)/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyHIVWSOZMZUUXQJ-NSEZLWDYSA-N
XLogP-3.45
TPSA157.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.24
LogP ≤ 5-3.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
actinium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58582833
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfane
CID 174539806
(2S,3R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrochloride
CID 159661735
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrofluoride
CID 139962183
(2R,3S,4S,5R)-3-amino-5-(hydroxymethyl)oxolane-2,4-diol
CID 55288704
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;aminophosphonous acid
CID 158492783
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole?
The IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole (CID 174822749) is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole.
What is the SMILES notation for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole?
The canonical SMILES for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole is N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.c1nc[nH]n1.
What is the InChIKey of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole?
The InChIKey is HIVWSOZMZUUXQJ-NSEZLWDYSA-N. The full InChI is InChI=1S/C6H13NO5.C2H3N3/c7-3-5(10)4(9)2(1-8)12-6(3)11;1-3-2-5-4-1/h2-6,8-11H,1,7H2;1-2H,(H,3,4,5)/t2-,3-,4-,5-,6?;/m1./s1.
What are the key properties of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole?
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole has a molecular weight of 248.24 g/mol, XLogP of -3.45, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1H-1,2,4-triazole is sourced from PubChem (CID 174822749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).