1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C40H50N3O8P — CID 11320132

About 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11320132) has the molecular formula C40H50N3O8P and a molecular weight of 731.83 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 11320132
• Molecular Formula: C40H50N3O8P
• Molecular Weight: 731.83 g/mol
• Exact Mass: 731.33
• IUPAC Name: 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: C=CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C40H50N3O8P/c1-9-23-48-52(43(27(2)3)28(4)5)49-26-36-35(24-37(50-36)42-25-29(6)38(44)41-39(42)45)51-40(30-13-11-10-12-14-30,31-15-19-33(46-7)20-16-31)32-17-21-34(47-8)22-18-32/h9-22,25,27-28,35-37H,1,23-24,26H2,2-8H3,(H,41,44,45)/t35-,36+,37+,52?/m0/s1
• InChIKey: PIXLOLLZIAXAON-SIHXTDFISA-N
• XLogP: 7.09
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11320132) is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is PIXLOLLZIAXAON-SIHXTDFISA-N. The full InChI is InChI=1S/C40H50N3O8P/c1-9-23-48-52(43(27(2)3)28(4)5)49-26-36-35(24-37(50-36)42-25-29(6)38(44)41-39(42)45)51-40(30-13-11-10-12-14-30,31-15-19-33(46-7)20-16-31)32-17-21-34(47-8)22-18-32/h9-22,25,27-28,35-37H,1,23-24,26H2,2-8H3,(H,41,44,45)/t35-,36+,37+,52?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 731.83 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11320132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).