[8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate

C30H39N6O13P — CID 170035865

About [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate

[8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate (PubChem CID 170035865) has the molecular formula C30H39N6O13P and a molecular weight of 722.64 g/mol. Its IUPAC name is [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate.

Molecular Properties

• Compound Name: [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate
• PubChem CID: 170035865
• Molecular Formula: C30H39N6O13P
• Molecular Weight: 722.64 g/mol
• Exact Mass: 722.23
• IUPAC Name: [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate
• SMILES: CCCNC(=O)CCC(=O)OC1CC2OC1C(OP(=O)(OCCC#N)OC1CC(n3cc(C)c(=O)[nH]c3=O)OC1CO)=C1NC(=O)C(C)=CN12
• InChI: InChI=1S/C30H39N6O13P/c1-4-9-32-21(38)6-7-24(39)46-19-12-22-35-13-16(2)28(40)33-27(35)26(25(19)47-22)49-50(43,44-10-5-8-31)48-18-11-23(45-20(18)15-37)36-14-17(3)29(41)34-30(36)42/h13-14,18-20,22-23,25,37H,4-7,9-12,15H2,1-3H3,(H,32,38)(H,33,40)(H,34,41,42)
• InChIKey: HTZBPWRDAINIKQ-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 249.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.64
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate?

The IUPAC name of [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate (CID 170035865) is [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate.

What is the SMILES notation for [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate?

The canonical SMILES for [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate is CCCNC(=O)CCC(=O)OC1CC2OC1C(OP(=O)(OCCC#N)OC1CC(n3cc(C)c(=O)[nH]c3=O)OC1CO)=C1NC(=O)C(C)=CN12.

What is the InChIKey of [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate?

The InChIKey is HTZBPWRDAINIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N6O13P/c1-4-9-32-21(38)6-7-24(39)46-19-12-22-35-13-16(2)28(40)33-27(35)26(25(19)47-22)49-50(43,44-10-5-8-31)48-18-11-23(45-20(18)15-37)36-14-17(3)29(41)34-30(36)42/h13-14,18-20,22-23,25,37H,4-7,9-12,15H2,1-3H3,(H,32,38)(H,33,40)(H,34,41,42).

What are the key properties of [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate?

[8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate has a molecular weight of 722.64 g/mol, XLogP of 0.42, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate is sourced from PubChem (CID 170035865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).