2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

C9H16N2O7 — CID 4627787

IUPAC2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCC(=O)NC1(C(N)=O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)
InChIKeyBUPVODXECQDZQR-UHFFFAOYSA-N
MW264.23 g/mol
LogP-4.22
Rot. Bonds3

About 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 4627787) has the molecular formula C9H16N2O7 and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID4627787
Molecular FormulaC9H16N2O7
Molecular Weight264.23 g/mol
Exact Mass264.10
IUPAC Name2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCC(=O)NC1(C(N)=O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)
InChIKeyBUPVODXECQDZQR-UHFFFAOYSA-N
XLogP-4.22
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.23
LogP ≤ 5-4.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (CID 4627787) is 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is CC(=O)NC1(C(N)=O)OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is BUPVODXECQDZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13).
What are the key properties of 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 264.23 g/mol, XLogP of -4.22, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 4627787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).