[6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate

C30H50N5O8P — CID 170180438

About [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate

[6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate (PubChem CID 170180438) has the molecular formula C30H50N5O8P and a molecular weight of 639.73 g/mol. Its IUPAC name is [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate
• PubChem CID: 170180438
• Molecular Formula: C30H50N5O8P
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.34
• IUPAC Name: [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate
• SMILES: CCCOCC(COCCC)(COCCC)COP(=O)(O)OCCCCCC(=O)NCc1ccc(-c2nnc(C)nn2)cc1
• InChI: InChI=1S/C30H50N5O8P/c1-5-16-39-21-30(22-40-17-6-2,23-41-18-7-3)24-43-44(37,38)42-19-10-8-9-11-28(36)31-20-26-12-14-27(15-13-26)29-34-32-25(4)33-35-29/h12-15H,5-11,16-24H2,1-4H3,(H,31,36)(H,37,38)
• InChIKey: LZWBAAZCMWPUBD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 164.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate?

The IUPAC name of [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate (CID 170180438) is [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate.

What is the SMILES notation for [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate?

The canonical SMILES for [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate is CCCOCC(COCCC)(COCCC)COP(=O)(O)OCCCCCC(=O)NCc1ccc(-c2nnc(C)nn2)cc1.

What is the InChIKey of [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate?

The InChIKey is LZWBAAZCMWPUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N5O8P/c1-5-16-39-21-30(22-40-17-6-2,23-41-18-7-3)24-43-44(37,38)42-19-10-8-9-11-28(36)31-20-26-12-14-27(15-13-26)29-34-32-25(4)33-35-29/h12-15H,5-11,16-24H2,1-4H3,(H,31,36)(H,37,38).

What are the key properties of [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate?

[6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate has a molecular weight of 639.73 g/mol, XLogP of 4.82, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl] [3-propoxy-2,2-bis(propoxymethyl)propyl] hydrogen phosphate is sourced from PubChem (CID 170180438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).