3,4,5,6,7-pentahydroxy-2-oxoheptanamide

C7H13NO7 — CID 174921304

IUPAC3,4,5,6,7-pentahydroxy-2-oxoheptanamide
SMILESNC(=O)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H13NO7/c8-7(15)6(14)5(13)4(12)3(11)2(10)1-9/h2-5,9-13H,1H2,(H2,8,15)
InChIKeyXVHLJDXPYBAJQY-UHFFFAOYSA-N
MW223.18 g/mol
LogP-4.52
Rot. Bonds6

About 3,4,5,6,7-pentahydroxy-2-oxoheptanamide

3,4,5,6,7-pentahydroxy-2-oxoheptanamide (PubChem CID 174921304) has the molecular formula C7H13NO7 and a molecular weight of 223.18 g/mol. Its IUPAC name is 3,4,5,6,7-pentahydroxy-2-oxoheptanamide.

Molecular Properties

Compound Name3,4,5,6,7-pentahydroxy-2-oxoheptanamide
PubChem CID174921304
Molecular FormulaC7H13NO7
Molecular Weight223.18 g/mol
Exact Mass223.07
IUPAC Name3,4,5,6,7-pentahydroxy-2-oxoheptanamide
SMILESNC(=O)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H13NO7/c8-7(15)6(14)5(13)4(12)3(11)2(10)1-9/h2-5,9-13H,1H2,(H2,8,15)
InChIKeyXVHLJDXPYBAJQY-UHFFFAOYSA-N
XLogP-4.52
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.18
LogP ≤ 5-4.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 174506836
2,3,4,5,6-pentahydroxyhexanamide;sulfuric acid
CID 174474944
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide
CID 141062864
(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
CID 21336140
nitric acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 175089243
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
CID 131879322
CID 131879322
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentahydroxy-2-oxoheptanamide?
The IUPAC name of 3,4,5,6,7-pentahydroxy-2-oxoheptanamide (CID 174921304) is 3,4,5,6,7-pentahydroxy-2-oxoheptanamide.
What is the SMILES notation for 3,4,5,6,7-pentahydroxy-2-oxoheptanamide?
The canonical SMILES for 3,4,5,6,7-pentahydroxy-2-oxoheptanamide is NC(=O)C(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6,7-pentahydroxy-2-oxoheptanamide?
The InChIKey is XVHLJDXPYBAJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO7/c8-7(15)6(14)5(13)4(12)3(11)2(10)1-9/h2-5,9-13H,1H2,(H2,8,15).
What are the key properties of 3,4,5,6,7-pentahydroxy-2-oxoheptanamide?
3,4,5,6,7-pentahydroxy-2-oxoheptanamide has a molecular weight of 223.18 g/mol, XLogP of -4.52, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentahydroxy-2-oxoheptanamide is sourced from PubChem (CID 174921304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).