[methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium

C8H17N3O7 — CID 129010038

IUPAC[methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium
SMILESCN([NH2+][O-])C(=O)NC(C=O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3,10H2,1H3,(H,9,17)
InChIKeyVUVHIMLGTHRGQZ-UHFFFAOYSA-N
MW267.24 g/mol
LogP-4.75
Rot. Bonds7

About [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium

[methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium (PubChem CID 129010038) has the molecular formula C8H17N3O7 and a molecular weight of 267.24 g/mol. Its IUPAC name is [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium.

Molecular Properties

Compound Name[methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium
PubChem CID129010038
Molecular FormulaC8H17N3O7
Molecular Weight267.24 g/mol
Exact Mass267.11
IUPAC Name[methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium
SMILESCN([NH2+][O-])C(=O)NC(C=O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3,10H2,1H3,(H,9,17)
InChIKeyVUVHIMLGTHRGQZ-UHFFFAOYSA-N
XLogP-4.75
TPSA170.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.24
LogP ≤ 5-4.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(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
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 173061233
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
CID 88698330
[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid
CID 87770691

Frequently Asked Questions

What is the IUPAC name of [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium?
The IUPAC name of [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium (CID 129010038) is [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium.
What is the SMILES notation for [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium?
The canonical SMILES for [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium is CN([NH2+][O-])C(=O)NC(C=O)C(O)C(O)C(O)CO.
What is the InChIKey of [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium?
The InChIKey is VUVHIMLGTHRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3,10H2,1H3,(H,9,17).
What are the key properties of [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium?
[methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium has a molecular weight of 267.24 g/mol, XLogP of -4.75, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamoyl]amino]-oxidoazanium is sourced from PubChem (CID 129010038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).