sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate

C6H12NNaO8S — CID 56923620

IUPACsodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
SMILESO=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.[Na+]
InChIInChI=1S/C6H13NO8S.Na/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14;/h2-11H,1H2,(H,12,13,14);/q;+1/p-1/t2-,3-,4-,5-,6-;/m1./s1
InChIKeyWFTBTPAPJHFBJM-OCOFDJSDSA-M
MW281.22 g/mol
LogP-7.16
Rot. Bonds3

About sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate

sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate (PubChem CID 56923620) has the molecular formula C6H12NNaO8S and a molecular weight of 281.22 g/mol. Its IUPAC name is sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate.

Molecular Properties

Compound Namesodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
PubChem CID56923620
Molecular FormulaC6H12NNaO8S
Molecular Weight281.22 g/mol
Exact Mass281.02
IUPAC Namesodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
SMILESO=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.[Na+]
InChIInChI=1S/C6H13NO8S.Na/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14;/h2-11H,1H2,(H,12,13,14);/q;+1/p-1/t2-,3-,4-,5-,6-;/m1./s1
InChIKeyWFTBTPAPJHFBJM-OCOFDJSDSA-M
XLogP-7.16
TPSA159.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 5-7.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate with MolForge

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Related Compounds

sodium;hydride;[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid
CID 175673129
[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate
CID 171149395
(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91580441
(5S,6R)-3-(hydroxyamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 175358932
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
CID 59771520
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]formamide
CID 54146447
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate?
The IUPAC name of sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate (CID 56923620) is sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate.
What is the SMILES notation for sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate?
The canonical SMILES for sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate is O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.[Na+].
What is the InChIKey of sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate?
The InChIKey is WFTBTPAPJHFBJM-OCOFDJSDSA-M. The full InChI is InChI=1S/C6H13NO8S.Na/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14;/h2-11H,1H2,(H,12,13,14);/q;+1/p-1/t2-,3-,4-,5-,6-;/m1./s1.
What are the key properties of sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate?
sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate has a molecular weight of 281.22 g/mol, XLogP of -7.16, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate is sourced from PubChem (CID 56923620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).