3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C30H39N4O6P — CID 67653281

About 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 67653281) has the molecular formula C30H39N4O6P and a molecular weight of 582.64 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 67653281
• Molecular Formula: C30H39N4O6P
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: Cc1cn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COCc3ccc4ccccc4c3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H39N4O6P/c1-20(2)34(21(3)4)41(38-14-8-13-31)40-26-16-28(33-17-22(5)29(35)32-30(33)36)39-27(26)19-37-18-23-11-12-24-9-6-7-10-25(24)15-23/h6-7,9-12,15,17,20-21,26-28H,8,14,16,18-19H2,1-5H3,(H,32,35,36)/t26-,27+,28+,41?/m0/s1
• InChIKey: BDZLVLTZBOGZBM-WQNBCVSBSA-N
• XLogP: 5.16
• TPSA: 118.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 67653281) is 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is Cc1cn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COCc3ccc4ccccc4c3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The InChIKey is BDZLVLTZBOGZBM-WQNBCVSBSA-N. The full InChI is InChI=1S/C30H39N4O6P/c1-20(2)34(21(3)4)41(38-14-8-13-31)40-26-16-28(33-17-22(5)29(35)32-30(33)36)39-27(26)19-37-18-23-11-12-24-9-6-7-10-25(24)15-23/h6-7,9-12,15,17,20-21,26-28H,8,14,16,18-19H2,1-5H3,(H,32,35,36)/t26-,27+,28+,41?/m0/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 582.64 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 67653281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).