N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate

C6H12NO8S- — CID 171149399

IUPACN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
SMILESO=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO8S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9/h1,3-7,9-12H,2H2,(H,13,14,15)/p-1/t3-,4+,5+,6+/m0/s1
InChIKeyKZWHEHSUEBTKJM-SLPGGIOYSA-M
MW258.23 g/mol
LogP-4.32
Rot. Bonds7

About N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate (PubChem CID 171149399) has the molecular formula C6H12NO8S- and a molecular weight of 258.23 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
PubChem CID171149399
Molecular FormulaC6H12NO8S-
Molecular Weight258.23 g/mol
Exact Mass258.03
IUPAC NameN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
SMILESO=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO8S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9/h1,3-7,9-12H,2H2,(H,13,14,15)/p-1/t3-,4+,5+,6+/m0/s1
InChIKeyKZWHEHSUEBTKJM-SLPGGIOYSA-M
XLogP-4.32
TPSA167.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-4.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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,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
(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
2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate
CID 174821298
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
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
CID 141059913

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
The IUPAC name of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate (CID 171149399) is N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate.
What is the SMILES notation for N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
The canonical SMILES for N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate is O=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
The InChIKey is KZWHEHSUEBTKJM-SLPGGIOYSA-M. The full InChI is InChI=1S/C6H13NO8S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9/h1,3-7,9-12H,2H2,(H,13,14,15)/p-1/t3-,4+,5+,6+/m0/s1.
What are the key properties of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate has a molecular weight of 258.23 g/mol, XLogP of -4.32, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate is sourced from PubChem (CID 171149399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).