N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate

C35H36N3O9P — CID 102068603

About N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate (PubChem CID 102068603) has the molecular formula C35H36N3O9P and a molecular weight of 673.66 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate
• PubChem CID: 102068603
• Molecular Formula: C35H36N3O9P
• Molecular Weight: 673.66 g/mol
• Exact Mass: 673.22
• IUPAC Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate
• SMILES: C=CCC/C([O-])=N/c1ccn([C@H]2C[C@H](O[P+](=O)O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1
• InChI: InChI=1S/C35H36N3O9P/c1-4-5-11-32(39)36-31-20-21-38(34(40)37-31)33-22-29(47-48(41)42)30(46-33)23-45-35(24-9-7-6-8-10-24,25-12-16-27(43-2)17-13-25)26-14-18-28(44-3)19-15-26/h4,6-10,12-21,29-30,33H,1,5,11,22-23H2,2-3H3,(H-,36,37,39,40,41,42)/t29-,30+,33+/m0/s1
• InChIKey: WYAFMOGPUKVHEW-AARCXHMLSA-N
• XLogP: 4.95
• TPSA: 153.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate?

The IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate (CID 102068603) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate.

What is the SMILES notation for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate?

The canonical SMILES for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate is C=CCC/C([O-])=N/c1ccn([C@H]2C[C@H](O[P+](=O)O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1.

What is the InChIKey of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate?

The InChIKey is WYAFMOGPUKVHEW-AARCXHMLSA-N. The full InChI is InChI=1S/C35H36N3O9P/c1-4-5-11-32(39)36-31-20-21-38(34(40)37-31)33-22-29(47-48(41)42)30(46-33)23-45-35(24-9-7-6-8-10-24,25-12-16-27(43-2)17-13-25)26-14-18-28(44-3)19-15-26/h4,6-10,12-21,29-30,33H,1,5,11,22-23H2,2-3H3,(H-,36,37,39,40,41,42)/t29-,30+,33+/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate?

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate has a molecular weight of 673.66 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate is sourced from PubChem (CID 102068603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).