[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C42H51N9O16P2+2 — CID 129086427

About [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 129086427) has the molecular formula C42H51N9O16P2+2 and a molecular weight of 999.86 g/mol. Its IUPAC name is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 129086427
• Molecular Formula: C42H51N9O16P2+2
• Molecular Weight: 999.86 g/mol
• Exact Mass: 999.29
• IUPAC Name: [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC[n+]1c2ccccc2cc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21
• InChI: InChI=1S/C42H49N9O16P2/c1-2-50-27-10-4-3-8-24(27)18-26-28(50)11-5-12-29(26)62-17-7-13-32(52)44-14-15-45-39-33-40(47-22-46-39)51(23-48-33)42-37(56)35(54)31(66-42)21-64-69(60,61)67-68(58,59)63-20-30-34(53)36(55)41(65-30)49-16-6-9-25(19-49)38(43)57/h3-6,8-12,16,18-19,22-23,30-31,34-37,41-42,53-56H,2,7,13-15,17,20-21H2,1H3,(H4-2,43,44,45,46,47,52,57,58,59,60,61)/p+2
• InChIKey: HYSXLJKGNHUFEI-UHFFFAOYSA-P
• XLogP: 0.40
• TPSA: 346.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.86
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 129086427) is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CC[n+]1c2ccccc2cc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.

What is the InChIKey of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is HYSXLJKGNHUFEI-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H49N9O16P2/c1-2-50-27-10-4-3-8-24(27)18-26-28(50)11-5-12-29(26)62-17-7-13-32(52)44-14-15-45-39-33-40(47-22-46-39)51(23-48-33)42-37(56)35(54)31(66-42)21-64-69(60,61)67-68(58,59)63-20-30-34(53)36(55)41(65-30)49-16-6-9-25(19-49)38(43)57/h3-6,8-12,16,18-19,22-23,30-31,34-37,41-42,53-56H,2,7,13-15,17,20-21H2,1H3,(H4-2,43,44,45,46,47,52,57,58,59,60,61)/p+2.

What are the key properties of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 999.86 g/mol, XLogP of 0.40, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 129086427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).