[hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C38H49N10O16P3 — CID 161278031

About [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 161278031) has the molecular formula C38H49N10O16P3 and a molecular weight of 994.79 g/mol. Its IUPAC name is [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161278031
• Molecular Formula: C38H49N10O16P3
• Molecular Weight: 994.79 g/mol
• Exact Mass: 994.25
• IUPAC Name: [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cccc2c(CCCNC(=O)NCCCCn3cnc4c(NCCNC(=O)/C=C/c5cn(C6CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)[nH]c5=O)ncnc43)cccc12
• InChI: InChI=1S/C38H49N10O16P3/c1-24-7-4-11-28-25(8-5-10-27(24)28)9-6-15-42-37(52)41-14-2-3-18-47-23-45-33-34(43-22-44-35(33)47)40-17-16-39-31(50)13-12-26-20-48(38(53)46-36(26)51)32-19-29(49)30(62-32)21-61-66(57,58)64-67(59,60)63-65(54,55)56/h4-5,7-8,10-13,20,22-23,29-30,32,49H,2-3,6,9,14-19,21H2,1H3,(H,39,50)(H,57,58)(H,59,60)(H,40,43,44)(H2,41,42,52)(H,46,51,53)(H2,54,55,56)/b13-12+
• InChIKey: NNKRMQFQYXUGJK-OUKQBFOZSA-N
• XLogP: 2.08
• TPSA: 370.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.79
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 161278031) is [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cccc2c(CCCNC(=O)NCCCCn3cnc4c(NCCNC(=O)/C=C/c5cn(C6CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)[nH]c5=O)ncnc43)cccc12.

What is the InChIKey of [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is NNKRMQFQYXUGJK-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H49N10O16P3/c1-24-7-4-11-28-25(8-5-10-27(24)28)9-6-15-42-37(52)41-14-2-3-18-47-23-45-33-34(43-22-44-35(33)47)40-17-16-39-31(50)13-12-26-20-48(38(53)46-36(26)51)32-19-29(49)30(62-32)21-61-66(57,58)64-67(59,60)63-65(54,55)56/h4-5,7-8,10-13,20,22-23,29-30,32,49H,2-3,6,9,14-19,21H2,1H3,(H,39,50)(H,57,58)(H,59,60)(H,40,43,44)(H2,41,42,52)(H,46,51,53)(H2,54,55,56)/b13-12+.

What are the key properties of [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 994.79 g/mol, XLogP of 2.08, 23 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[3-hydroxy-5-[5-[(E)-3-[2-[[9-[4-[3-(5-methylnaphthalen-1-yl)propylcarbamoylamino]butyl]purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161278031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).