[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid

C34H37N4O8P — CID 67840180

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid (PubChem CID 67840180) has the molecular formula C34H37N4O8P and a molecular weight of 660.66 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
• PubChem CID: 67840180
• Molecular Formula: C34H37N4O8P
• Molecular Weight: 660.66 g/mol
• Exact Mass: 660.23
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)NCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H37N4O8P/c1-23-21-38(33(40)37-32(23)39)31-20-29(46-47(41)36-19-7-18-35)30(45-31)22-44-34(24-8-5-4-6-9-24,25-10-14-27(42-2)15-11-25)26-12-16-28(43-3)17-13-26/h4-6,8-17,21,29-31,36,41H,7,19-20,22H2,1-3H3,(H,37,39,40)/t29-,30+,31+,47?/m0/s1
• InChIKey: UOSNSQJJHPLWAP-WAGNLWFCSA-N
• XLogP: 4.27
• TPSA: 157.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid (CID 67840180) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)NCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

The InChIKey is UOSNSQJJHPLWAP-WAGNLWFCSA-N. The full InChI is InChI=1S/C34H37N4O8P/c1-23-21-38(33(40)37-32(23)39)31-20-29(46-47(41)36-19-7-18-35)30(45-31)22-44-34(24-8-5-4-6-9-24,25-10-14-27(42-2)15-11-25)26-12-16-28(43-3)17-13-26/h4-6,8-17,21,29-31,36,41H,7,19-20,22H2,1-3H3,(H,37,39,40)/t29-,30+,31+,47?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid has a molecular weight of 660.66 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid is sourced from PubChem (CID 67840180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).