3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C39H48N5O8P — CID 15279098

About 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 15279098) has the molecular formula C39H48N5O8P and a molecular weight of 745.81 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 15279098
• Molecular Formula: C39H48N5O8P
• Molecular Weight: 745.81 g/mol
• Exact Mass: 745.32
• IUPAC Name: 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H48N5O8P/c1-26(2)44(27(3)4)53(50-24-10-22-40)52-36-33(51-37(35(36)41)43-23-21-34(45)42-38(43)46)25-49-39(28-11-8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25,41H2,1-6H3,(H,42,45,46)/t33-,35-,36-,37-,53?/m1/s1
• InChIKey: JUKIRZYGPXAOGU-DJTPZYMWSA-N
• XLogP: 5.45
• TPSA: 163.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 15279098) is 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](N)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is JUKIRZYGPXAOGU-DJTPZYMWSA-N. The full InChI is InChI=1S/C39H48N5O8P/c1-26(2)44(27(3)4)53(50-24-10-22-40)52-36-33(51-37(35(36)41)43-23-21-34(45)42-38(43)46)25-49-39(28-11-8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25,41H2,1-6H3,(H,42,45,46)/t33-,35-,36-,37-,53?/m1/s1.

What are the key properties of 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 745.81 g/mol, XLogP of 5.45, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 15279098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).