(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride

C6H16ClNO9S — CID 87909448

IUPAC(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
SMILESCl.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/C6H13NO5.ClH.H2O4S/c7-3(1-8)5(11)6(12)4(10)2-9;;1-5(2,3)4/h1,3-6,9-12H,2,7H2;1H;(H2,1,2,3,4)/t3-,4+,5+,6+;;/m0../s1
InChIKeySCJNHQDNODAJPX-FAOVPRGRSA-N
MW313.71 g/mol
LogP-3.64
Rot. Bonds5

About (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride

(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride (PubChem CID 87909448) has the molecular formula C6H16ClNO9S and a molecular weight of 313.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
PubChem CID87909448
Molecular FormulaC6H16ClNO9S
Molecular Weight313.71 g/mol
Exact Mass313.02
IUPAC Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
SMILESCl.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/C6H13NO5.ClH.H2O4S/c7-3(1-8)5(11)6(12)4(10)2-9;;1-5(2,3)4/h1,3-6,9-12H,2,7H2;1H;(H2,1,2,3,4)/t3-,4+,5+,6+;;/m0../s1
InChIKeySCJNHQDNODAJPX-FAOVPRGRSA-N
XLogP-3.64
TPSA198.61 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.71
LogP ≤ 5-3.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride with MolForge

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Related Compounds

bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
CID 22870720
(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 87346083
sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 22818655
(2R,3S,4R,5S)-5-amino-6-hydrazinylidenehexane-1,2,3,4-tetrol
CID 86740780
[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
azane;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrochloride
CID 162313091
(2R,3S,4R,5S)-5-aminohept-6-ene-1,2,3,4-tetrol
CID 46872492

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride?
The IUPAC name of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride (CID 87909448) is (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride.
What is the SMILES notation for (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride?
The canonical SMILES for (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride is Cl.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O.
What is the InChIKey of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride?
The InChIKey is SCJNHQDNODAJPX-FAOVPRGRSA-N. The full InChI is InChI=1S/C6H13NO5.ClH.H2O4S/c7-3(1-8)5(11)6(12)4(10)2-9;;1-5(2,3)4/h1,3-6,9-12H,2,7H2;1H;(H2,1,2,3,4)/t3-,4+,5+,6+;;/m0../s1.
What are the key properties of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride?
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride has a molecular weight of 313.71 g/mol, XLogP of -3.64, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride is sourced from PubChem (CID 87909448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).