[(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

C14H28N2O14S — CID 88615099

IUPAC[(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
SMILESCC(=O)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)COS(=O)(=O)O
InChIInChI=1S/C8H15NO6.C6H13NO8S/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);1,3-6,9-11H,2,7H2,(H,12,13,14)/t5-,6+,7+,8+;3-,4+,5+,6+/m00/s1
InChIKeyBSRFVNVJBPTXJT-GOBTYABZSA-N
MW480.45 g/mol
LogP-6.82
Rot. Bonds13

About [(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

[(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 (PubChem CID 88615099) has the molecular formula C14H28N2O14S and a molecular weight of 480.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88615099
Molecular FormulaC14H28N2O14S
Molecular Weight480.45 g/mol
Exact Mass480.13
IUPAC Name[(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
SMILESCC(=O)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)COS(=O)(=O)O
InChIInChI=1S/C8H15NO6.C6H13NO8S/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);1,3-6,9-11H,2,7H2,(H,12,13,14)/t5-,6+,7+,8+;3-,4+,5+,6+/m00/s1
InChIKeyBSRFVNVJBPTXJT-GOBTYABZSA-N
XLogP-6.82
TPSA294.47 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.45
LogP ≤ 5-6.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
CID 22870720
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;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
CID 174713919
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
CID 173180336
sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
CID 90098083

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)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)COS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is BSRFVNVJBPTXJT-GOBTYABZSA-N. The full InChI is InChI=1S/C8H15NO6.C6H13NO8S/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);1,3-6,9-11H,2,7H2,(H,12,13,14)/t5-,6+,7+,8+;3-,4+,5+,6+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.45 g/mol, XLogP of -6.82, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88615099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).