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

C12H28N2O14S — CID 73415774

IUPACbis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/2C6H13NO5.H2O4S/c2*7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h2*1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t2*3-,4+,5+,6+;/m00./s1
InChIKeyWLNBMPZUVDTASE-HXIISURNSA-N
MW456.42 g/mol
LogP-7.48
Rot. Bonds10

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

bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid (PubChem CID 73415774) has the molecular formula C12H28N2O14S and a molecular weight of 456.42 g/mol. Its IUPAC name is bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid.

Molecular Properties

Compound Namebis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
PubChem CID73415774
Molecular FormulaC12H28N2O14S
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Namebis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/2C6H13NO5.H2O4S/c2*7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h2*1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t2*3-,4+,5+,6+;/m00./s1
InChIKeyWLNBMPZUVDTASE-HXIISURNSA-N
XLogP-7.48
TPSA322.62 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.42
LogP ≤ 5-7.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
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
(2R,3S,4R,5S)-5-aminohept-6-ene-1,2,3,4-tetrol
CID 46872492
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid?
The IUPAC name of bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid (CID 73415774) is bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid.
What is the SMILES notation for bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid?
The canonical SMILES for bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid is N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.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 bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid?
The InChIKey is WLNBMPZUVDTASE-HXIISURNSA-N. The full InChI is InChI=1S/2C6H13NO5.H2O4S/c2*7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h2*1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t2*3-,4+,5+,6+;/m00./s1.
What are the key properties of bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid?
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid has a molecular weight of 456.42 g/mol, XLogP of -7.48, 10 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid is sourced from PubChem (CID 73415774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).