[(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C12H17N2O9P — CID 170065680

About [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 170065680) has the molecular formula C12H17N2O9P and a molecular weight of 364.25 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 170065680
• Molecular Formula: C12H17N2O9P
• Molecular Weight: 364.25 g/mol
• Exact Mass: 364.07
• IUPAC Name: [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: C=C1C=C(NO)C=CN(C2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O
• InChI: InChI=1S/C12H17N2O9P/c1-6-4-7(13-18)2-3-14(11(6)17)12-10(16)9(15)8(23-12)5-22-24(19,20)21/h2-4,8-10,12-13,15-16,18H,1,5H2,(H2,19,20,21)/t8?,9-,10-,12?/m1/s1
• InChIKey: OXEFCWPCLUZSNI-WDHPUFTPSA-N
• XLogP: -1.68
• TPSA: 169.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.25
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 170065680) is [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is C=C1C=C(NO)C=CN(C2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O.

What is the InChIKey of [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is OXEFCWPCLUZSNI-WDHPUFTPSA-N. The full InChI is InChI=1S/C12H17N2O9P/c1-6-4-7(13-18)2-3-14(11(6)17)12-10(16)9(15)8(23-12)5-22-24(19,20)21/h2-4,8-10,12-13,15-16,18H,1,5H2,(H2,19,20,21)/t8?,9-,10-,12?/m1/s1.

What are the key properties of [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

[(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 364.25 g/mol, XLogP of -1.68, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170065680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).