(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid

C10H19NO9 — CID 158933659

IUPAC(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
SMILESN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H13NO5.C4H6O4/c7-3-5(10)4(9)2(1-8)12-6(3)11;5-3(6)1-2-4(7)8/h2-6,8-11H,1,7H2;1-2H2,(H,5,6)(H,7,8)/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyJJJNKEAGEROCGS-NSEZLWDYSA-N
MW297.26 g/mol
LogP-3.32
Rot. Bonds4

About (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid (PubChem CID 158933659) has the molecular formula C10H19NO9 and a molecular weight of 297.26 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
PubChem CID158933659
Molecular FormulaC10H19NO9
Molecular Weight297.26 g/mol
Exact Mass297.11
IUPAC Name(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
SMILESN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H13NO5.C4H6O4/c7-3-5(10)4(9)2(1-8)12-6(3)11;5-3(6)1-2-4(7)8/h2-6,8-11H,1,7H2;1-2H2,(H,5,6)(H,7,8)/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyJJJNKEAGEROCGS-NSEZLWDYSA-N
XLogP-3.32
TPSA190.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.26
LogP ≤ 5-3.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanoic acid
CID 134501433
(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,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydroxyurea
CID 87903136

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid?
The IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid (CID 158933659) is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid.
What is the SMILES notation for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid?
The canonical SMILES for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid is N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=C(O)CCC(=O)O.
What is the InChIKey of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid?
The InChIKey is JJJNKEAGEROCGS-NSEZLWDYSA-N. The full InChI is InChI=1S/C6H13NO5.C4H6O4/c7-3-5(10)4(9)2(1-8)12-6(3)11;5-3(6)1-2-4(7)8/h2-6,8-11H,1,7H2;1-2H2,(H,5,6)(H,7,8)/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;butanedioic acid?
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid has a molecular weight of 297.26 g/mol, XLogP of -3.32, 4 rotatable bonds, 7 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;butanedioic acid is sourced from PubChem (CID 158933659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).