[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate

C15H28N3O9P2S2+ — CID 58868435

About [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate

[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate (PubChem CID 58868435) has the molecular formula C15H28N3O9P2S2+ and a molecular weight of 520.48 g/mol. Its IUPAC name is [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate
• PubChem CID: 58868435
• Molecular Formula: C15H28N3O9P2S2+
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.07
• IUPAC Name: [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate
• SMILES: COP(=O)(O)OC1CSSCC1COP(=O)(O)OCCCNC(=O)Cn1cc[n+](C)c1
• InChI: InChI=1S/C15H27N3O9P2S2/c1-17-5-6-18(12-17)8-15(19)16-4-3-7-25-29(22,23)26-9-13-10-30-31-11-14(13)27-28(20,21)24-2/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2-,16,19,20,21,22,23)/p+1
• InChIKey: QTGWZPQHFDIHOL-UHFFFAOYSA-O
• XLogP: 1.10
• TPSA: 149.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?

The IUPAC name of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate (CID 58868435) is [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate.

What is the SMILES notation for [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?

The canonical SMILES for [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate is COP(=O)(O)OC1CSSCC1COP(=O)(O)OCCCNC(=O)Cn1cc[n+](C)c1.

What is the InChIKey of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?

The InChIKey is QTGWZPQHFDIHOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27N3O9P2S2/c1-17-5-6-18(12-17)8-15(19)16-4-3-7-25-29(22,23)26-9-13-10-30-31-11-14(13)27-28(20,21)24-2/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2-,16,19,20,21,22,23)/p+1.

What are the key properties of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?

[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate has a molecular weight of 520.48 g/mol, XLogP of 1.10, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate is sourced from PubChem (CID 58868435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).