3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C14H25NO13 — CID 142592620

IUPAC3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=C(O)C1OC(O)C(O)C(O)C1O
InChIInChI=1S/C8H15NO6.C6H10O7/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h4-8,10,12-14H,2H2,1H3,(H,9,11);1-4,6-9,12H,(H,10,11)/t4-,5-,6+,7-,8?;/m1./s1
InChIKeyGUCXRHTVRKRQQA-DBKUKYHUSA-N
MW415.35 g/mol
LogP-6.21
Rot. Bonds3

About 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 142592620) has the molecular formula C14H25NO13 and a molecular weight of 415.35 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID142592620
Molecular FormulaC14H25NO13
Molecular Weight415.35 g/mol
Exact Mass415.13
IUPAC Name3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=C(O)C1OC(O)C(O)C(O)C1O
InChIInChI=1S/C8H15NO6.C6H10O7/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h4-8,10,12-14H,2H2,1H3,(H,9,11);1-4,6-9,12H,(H,10,11)/t4-,5-,6+,7-,8?;/m1./s1
InChIKeyGUCXRHTVRKRQQA-DBKUKYHUSA-N
XLogP-6.21
TPSA246.70 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.35
LogP ≤ 5-6.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70678556
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91860615

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 142592620) is 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=C(O)C1OC(O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is GUCXRHTVRKRQQA-DBKUKYHUSA-N. The full InChI is InChI=1S/C8H15NO6.C6H10O7/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h4-8,10,12-14H,2H2,1H3,(H,9,11);1-4,6-9,12H,(H,10,11)/t4-,5-,6+,7-,8?;/m1./s1.
What are the key properties of 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 415.35 g/mol, XLogP of -6.21, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 142592620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).