(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide

C7H11NO7 — CID 57016489

IUPAC(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide
SMILESO=CNC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11NO7/c9-1-3(11)4(12)5(13)6(14)7(15)8-2-10/h2-5,9,11-13H,1H2,(H,8,10,15)/t3-,4-,5+/m1/s1
InChIKeyCWFAGTQMFQVULB-WDCZJNDASA-N
MW221.16 g/mol
LogP-4.10
Rot. Bonds6

About (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide

(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide (PubChem CID 57016489) has the molecular formula C7H11NO7 and a molecular weight of 221.16 g/mol. Its IUPAC name is (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide.

Molecular Properties

Compound Name(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide
PubChem CID57016489
Molecular FormulaC7H11NO7
Molecular Weight221.16 g/mol
Exact Mass221.05
IUPAC Name(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide
SMILESO=CNC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11NO7/c9-1-3(11)4(12)5(13)6(14)7(15)8-2-10/h2-5,9,11-13H,1H2,(H,8,10,15)/t3-,4-,5+/m1/s1
InChIKeyCWFAGTQMFQVULB-WDCZJNDASA-N
XLogP-4.10
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 5-4.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide with MolForge

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Related Compounds

3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
CID 160852759
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
CID 131879322
CID 131879322
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 54006573
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 141458854
(4R,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 156695097
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide?
The IUPAC name of (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide (CID 57016489) is (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide.
What is the SMILES notation for (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide?
The canonical SMILES for (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide is O=CNC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide?
The InChIKey is CWFAGTQMFQVULB-WDCZJNDASA-N. The full InChI is InChI=1S/C7H11NO7/c9-1-3(11)4(12)5(13)6(14)7(15)8-2-10/h2-5,9,11-13H,1H2,(H,8,10,15)/t3-,4-,5+/m1/s1.
What are the key properties of (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide?
(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide has a molecular weight of 221.16 g/mol, XLogP of -4.10, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide is sourced from PubChem (CID 57016489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).