3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid

C9H19NO8S — CID 141059913

IUPAC3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
SMILES[2H]N(CCCS(=O)(=O)O)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H19NO8S/c11-4-6(8(14)9(15)7(13)5-12)10-2-1-3-19(16,17)18/h4,6-10,12-15H,1-3,5H2,(H,16,17,18)/t6-,7+,8+,9+/m0/s1/i/hD
InChIKeyROBROPVZRNGGPP-JUJCMYMASA-N
MW302.32 g/mol
LogP-3.50
Rot. Bonds10

About 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid

3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 141059913) has the molecular formula C9H19NO8S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
PubChem CID141059913
Molecular FormulaC9H19NO8S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
SMILES[2H]N(CCCS(=O)(=O)O)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H19NO8S/c11-4-6(8(14)9(15)7(13)5-12)10-2-1-3-19(16,17)18/h4,6-10,12-15H,1-3,5H2,(H,16,17,18)/t6-,7+,8+,9+/m0/s1/i/hD
InChIKeyROBROPVZRNGGPP-JUJCMYMASA-N
XLogP-3.50
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.32
LogP ≤ 5-3.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 22818655
methane;phosphane;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 121334059
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
CID 171149399
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
CID 19097590
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694

Frequently Asked Questions

What is the IUPAC name of 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid (CID 141059913) is 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid is [2H]N(CCCS(=O)(=O)O)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is ROBROPVZRNGGPP-JUJCMYMASA-N. The full InChI is InChI=1S/C9H19NO8S/c11-4-6(8(14)9(15)7(13)5-12)10-2-1-3-19(16,17)18/h4,6-10,12-15H,1-3,5H2,(H,16,17,18)/t6-,7+,8+,9+/m0/s1/i/hD.
What are the key properties of 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid?
3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 302.32 g/mol, XLogP of -3.50, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 141059913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).