(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal

C7H15NO5 — CID 124764485

IUPAC(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
SMILESCN[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H15NO5/c1-8-4(2-9)6(12)7(13)5(11)3-10/h2,4-8,10-13H,3H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyLDDMACCNBZAMSG-JWXFUTCRSA-N
MW193.20 g/mol
LogP-3.15
Rot. Bonds6

About (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal

(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal (PubChem CID 124764485) has the molecular formula C7H15NO5 and a molecular weight of 193.20 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
PubChem CID124764485
Molecular FormulaC7H15NO5
Molecular Weight193.20 g/mol
Exact Mass193.10
IUPAC Name(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
SMILESCN[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H15NO5/c1-8-4(2-9)6(12)7(13)5(11)3-10/h2,4-8,10-13H,3H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyLDDMACCNBZAMSG-JWXFUTCRSA-N
XLogP-3.15
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-3.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
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,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-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate
CID 87118621
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
CID 171149399
2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 22818655
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?
The IUPAC name of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal (CID 124764485) is (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal.
What is the SMILES notation for (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?
The canonical SMILES for (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal is CN[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?
The InChIKey is LDDMACCNBZAMSG-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H15NO5/c1-8-4(2-9)6(12)7(13)5(11)3-10/h2,4-8,10-13H,3H2,1H3/t4-,5-,6+,7+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal?
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal has a molecular weight of 193.20 g/mol, XLogP of -3.15, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal is sourced from PubChem (CID 124764485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).