[[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate

C41H49N9O16P2+2 — CID 129086443

About [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate

[[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 129086443) has the molecular formula C41H49N9O16P2+2 and a molecular weight of 985.84 g/mol. Its IUPAC name is [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 129086443
• Molecular Formula: C41H49N9O16P2+2
• Molecular Weight: 985.84 g/mol
• Exact Mass: 985.28
• IUPAC Name: [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(NCCNC(=O)CCCOc6cccc7c6nc6ccccc6[n+]7C)ncnc54)C(O)C3O)C(O)C2O)c1
• InChI: InChI=1S/C41H47N9O16P2/c1-23(51)24-8-6-16-49(18-24)40-36(55)34(53)29(64-40)19-62-67(57,58)66-68(59,60)63-20-30-35(54)37(56)41(65-30)50-22-46-33-38(44-21-45-39(33)50)43-15-14-42-31(52)13-7-17-61-28-12-5-11-27-32(28)47-25-9-3-4-10-26(25)48(27)2/h3-6,8-12,16,18,21-22,29-30,34-37,40-41,53-56H,7,13-15,17,19-20H2,1-2H3,(H2-2,42,43,44,45,52,57,58,59,60)/p+2
• InChIKey: AINGSYMUBOZGQE-UHFFFAOYSA-P
• XLogP: 0.42
• TPSA: 333.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.84
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 129086443) is [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is CC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(NCCNC(=O)CCCOc6cccc7c6nc6ccccc6[n+]7C)ncnc54)C(O)C3O)C(O)C2O)c1.

What is the InChIKey of [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is AINGSYMUBOZGQE-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H47N9O16P2/c1-23(51)24-8-6-16-49(18-24)40-36(55)34(53)29(64-40)19-62-67(57,58)66-68(59,60)63-20-30-35(54)37(56)41(65-30)50-22-46-33-38(44-21-45-39(33)50)43-15-14-42-31(52)13-7-17-61-28-12-5-11-27-32(28)47-25-9-3-4-10-26(25)48(27)2/h3-6,8-12,16,18,21-22,29-30,34-37,40-41,53-56H,7,13-15,17,19-20H2,1-2H3,(H2-2,42,43,44,45,52,57,58,59,60)/p+2.

What are the key properties of [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?

[[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 985.84 g/mol, XLogP of 0.42, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 129086443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).