[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium

C41H40N4O10P+ — CID 14778847

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (PubChem CID 14778847) has the molecular formula C41H40N4O10P+ and a molecular weight of 779.76 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
• PubChem CID: 14778847
• Molecular Formula: C41H40N4O10P+
• Molecular Weight: 779.76 g/mol
• Exact Mass: 779.25
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
• SMILES: COc1ccc(C(=O)Nc2ccn([C@H]3C[C@H](O[P+](=O)OCCC#N)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)n2)cc1
• InChI: InChI=1S/C41H39N4O10P/c1-49-32-16-10-28(11-17-32)39(46)43-37-22-24-45(40(47)44-37)38-26-35(55-56(48)53-25-7-23-42)36(54-38)27-52-41(29-8-5-4-6-9-29,30-12-18-33(50-2)19-13-30)31-14-20-34(51-3)21-15-31/h4-6,8-22,24,35-36,38H,7,25-27H2,1-3H3/p+1/t35-,36+,38+/m0/s1
• InChIKey: GVQRZCTYISFAAE-QOZRZDGHSA-O
• XLogP: 6.79
• TPSA: 169.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
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 [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (CID 14778847) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is COc1ccc(C(=O)Nc2ccn([C@H]3C[C@H](O[P+](=O)OCCC#N)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)n2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?

The InChIKey is GVQRZCTYISFAAE-QOZRZDGHSA-O. The full InChI is InChI=1S/C41H39N4O10P/c1-49-32-16-10-28(11-17-32)39(46)43-37-22-24-45(40(47)44-37)38-26-35(55-56(48)53-25-7-23-42)36(54-38)27-52-41(29-8-5-4-6-9-29,30-12-18-33(50-2)19-13-30)31-14-20-34(51-3)21-15-31/h4-6,8-22,24,35-36,38H,7,25-27H2,1-3H3/p+1/t35-,36+,38+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium has a molecular weight of 779.76 g/mol, XLogP of 6.79, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is sourced from PubChem (CID 14778847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).