(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C11H21N3O7S — CID 174135139

IUPAC(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCCNS(=O)(=O)N[C@@H]1C(O)[C@@H](O)[C@H](O)C2COC(=O)N21
InChIInChI=1S/C11H21N3O7S/c1-2-3-4-12-22(19,20)13-10-9(17)8(16)7(15)6-5-21-11(18)14(6)10/h6-10,12-13,15-17H,2-5H2,1H3/t6?,7-,8+,9?,10+/m1/s1
InChIKeyGJNLHZOBUBCTLF-CVXLIIGASA-N
MW339.37 g/mol
LogP-2.55
Rot. Bonds6

About (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 174135139) has the molecular formula C11H21N3O7S and a molecular weight of 339.37 g/mol. Its IUPAC name is (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID174135139
Molecular FormulaC11H21N3O7S
Molecular Weight339.37 g/mol
Exact Mass339.11
IUPAC Name(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCCNS(=O)(=O)N[C@@H]1C(O)[C@@H](O)[C@H](O)C2COC(=O)N21
InChIInChI=1S/C11H21N3O7S/c1-2-3-4-12-22(19,20)13-10-9(17)8(16)7(15)6-5-21-11(18)14(6)10/h6-10,12-13,15-17H,2-5H2,1H3/t6?,7-,8+,9?,10+/m1/s1
InChIKeyGJNLHZOBUBCTLF-CVXLIIGASA-N
XLogP-2.55
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-2.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 174135139) is (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCCNS(=O)(=O)N[C@@H]1C(O)[C@@H](O)[C@H](O)C2COC(=O)N21.
What is the InChIKey of (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is GJNLHZOBUBCTLF-CVXLIIGASA-N. The full InChI is InChI=1S/C11H21N3O7S/c1-2-3-4-12-22(19,20)13-10-9(17)8(16)7(15)6-5-21-11(18)14(6)10/h6-10,12-13,15-17H,2-5H2,1H3/t6?,7-,8+,9?,10+/m1/s1.
What are the key properties of (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 339.37 g/mol, XLogP of -2.55, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R)-5-(butylsulfamoylamino)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 174135139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).