1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid

C12H19NO12 — CID 142694719

IUPAC1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO12/c13-8-6(18)5(17)3(2-14)25-12(8,24)7(9(19)20)11(23,10(21)22)1-4(15)16/h3,5-8,14,17-18,23-24H,1-2,13H2,(H,15,16)(H,19,20)(H,21,22)/t3-,5-,6+,7?,8-,11?,12+/m1/s1
InChIKeyHURQEXCGVUATLJ-FYVQRRDBSA-N
MW369.28 g/mol
LogP-4.89
Rot. Bonds7

About 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid

1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 142694719) has the molecular formula C12H19NO12 and a molecular weight of 369.28 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID142694719
Molecular FormulaC12H19NO12
Molecular Weight369.28 g/mol
Exact Mass369.09
IUPAC Name1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO12/c13-8-6(18)5(17)3(2-14)25-12(8,24)7(9(19)20)11(23,10(21)22)1-4(15)16/h3,5-8,14,17-18,23-24H,1-2,13H2,(H,15,16)(H,19,20)(H,21,22)/t3-,5-,6+,7?,8-,11?,12+/m1/s1
InChIKeyHURQEXCGVUATLJ-FYVQRRDBSA-N
XLogP-4.89
TPSA248.30 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.28
LogP ≤ 5-4.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87586409
tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 131739857
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-silyloxane-2,4,5-triol
CID 154185512
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(3R,4S,5R,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 170546402
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
CID 141107812
2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 123557778

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid (CID 142694719) is 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid is N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HURQEXCGVUATLJ-FYVQRRDBSA-N. The full InChI is InChI=1S/C12H19NO12/c13-8-6(18)5(17)3(2-14)25-12(8,24)7(9(19)20)11(23,10(21)22)1-4(15)16/h3,5-8,14,17-18,23-24H,1-2,13H2,(H,15,16)(H,19,20)(H,21,22)/t3-,5-,6+,7?,8-,11?,12+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 369.28 g/mol, XLogP of -4.89, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 142694719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).