3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C44H52N5O8P — CID 58602269

About 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 58602269) has the molecular formula C44H52N5O8P and a molecular weight of 809.90 g/mol. Its IUPAC name is 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 58602269
• Molecular Formula: C44H52N5O8P
• Molecular Weight: 809.90 g/mol
• Exact Mass: 809.36
• IUPAC Name: 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCC2OC(n3ccc4ncc(CC(C)=O)n4c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H52N5O8P/c1-30(2)49(31(3)4)58(55-25-11-23-45)57-39-27-42(47-24-22-41-46-28-36(26-32(5)50)48(41)43(47)51)56-40(39)29-54-44(33-12-9-8-10-13-33,34-14-18-37(52-6)19-15-34)35-16-20-38(53-7)21-17-35/h8-10,12-22,24,28,30-31,39-40,42H,11,25-27,29H2,1-7H3
• InChIKey: MVIKLYFDYMSAOO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 138.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 58602269) is 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCC2OC(n3ccc4ncc(CC(C)=O)n4c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is MVIKLYFDYMSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N5O8P/c1-30(2)49(31(3)4)58(55-25-11-23-45)57-39-27-42(47-24-22-41-46-28-36(26-32(5)50)48(41)43(47)51)56-40(39)29-54-44(33-12-9-8-10-13-33,34-14-18-37(52-6)19-15-34)35-16-20-38(53-7)21-17-35/h8-10,12-22,24,28,30-31,39-40,42H,11,25-27,29H2,1-7H3.

What are the key properties of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 809.90 g/mol, XLogP of 7.60, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 58602269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).