(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19NO10 — CID 124930849

IUPAC(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESN[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C12H19NO10/c13-4(2-14)8(18)10(6(17)3-15)23-12-9(19)5(16)1-7(22-12)11(20)21/h1-2,4-6,8-10,12,15-19H,3,13H2,(H,20,21)/t4-,5+,6+,8+,9+,10-,12+/m1/s1
InChIKeyRSCSYLOUHOXZCJ-AHBBWCPWSA-N
MW337.28 g/mol
LogP-4.34
Rot. Bonds8

About (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 124930849) has the molecular formula C12H19NO10 and a molecular weight of 337.28 g/mol. Its IUPAC name is (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID124930849
Molecular FormulaC12H19NO10
Molecular Weight337.28 g/mol
Exact Mass337.10
IUPAC Name(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESN[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C12H19NO10/c13-4(2-14)8(18)10(6(17)3-15)23-12-9(19)5(16)1-7(22-12)11(20)21/h1-2,4-6,8-10,12,15-19H,3,13H2,(H,20,21)/t4-,5+,6+,8+,9+,10-,12+/m1/s1
InChIKeyRSCSYLOUHOXZCJ-AHBBWCPWSA-N
XLogP-4.34
TPSA200.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 5-4.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 139933412
(2R,3R,4S)-2-[(2R,3S,4R,5R)-5-acetamido-1-deuteriooxysulfonyloxy-2,4-dihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 140874495
Heparin disaccharide II-a, sodium salt
CID 156588735
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
CID 5461032
(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 139933413
2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163192725
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
CID 165357004
4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46780139
(2S,3R,4S,5R)-2-amino-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 121434141
(2R,3S,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936474
(4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 88997793
2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal
CID 139355299

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 124930849) is (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is N[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@@H](O)CO.
What is the InChIKey of (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RSCSYLOUHOXZCJ-AHBBWCPWSA-N. The full InChI is InChI=1S/C12H19NO10/c13-4(2-14)8(18)10(6(17)3-15)23-12-9(19)5(16)1-7(22-12)11(20)21/h1-2,4-6,8-10,12,15-19H,3,13H2,(H,20,21)/t4-,5+,6+,8+,9+,10-,12+/m1/s1.
What are the key properties of (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 337.28 g/mol, XLogP of -4.34, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 124930849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).