[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C15H25N2O14P3S2 — CID 121406060

About [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 121406060) has the molecular formula C15H25N2O14P3S2 and a molecular weight of 614.42 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121406060
• Molecular Formula: C15H25N2O14P3S2
• Molecular Weight: 614.42 g/mol
• Exact Mass: 614.00
• IUPAC Name: [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: CSSCCCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)c1
• InChI: InChI=1S/C15H25N2O14P3S2/c1-35-36-6-2-3-13(19)16-10-4-5-17(14(20)7-10)15-8-11(18)12(29-15)9-28-33(24,25)31-34(26,27)30-32(21,22)23/h4-5,7,11-12,15,18H,2-3,6,8-9H2,1H3,(H,16,19)(H,24,25)(H,26,27)(H2,21,22,23)/t11-,12-,15-/m1/s1
• InChIKey: DKAOLTSUBMNSCJ-LALPHHSUSA-N
• XLogP: 1.57
• TPSA: 240.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.42
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 121406060) is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CSSCCCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)c1.

What is the InChIKey of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is DKAOLTSUBMNSCJ-LALPHHSUSA-N. The full InChI is InChI=1S/C15H25N2O14P3S2/c1-35-36-6-2-3-13(19)16-10-4-5-17(14(20)7-10)15-8-11(18)12(29-15)9-28-33(24,25)31-34(26,27)30-32(21,22)23/h4-5,7,11-12,15,18H,2-3,6,8-9H2,1H3,(H,16,19)(H,24,25)(H,26,27)(H2,21,22,23)/t11-,12-,15-/m1/s1.

What are the key properties of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 614.42 g/mol, XLogP of 1.57, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121406060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).