[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium

C47H51N7O14P+ — CID 177396226

About [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium

[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium (PubChem CID 177396226) has the molecular formula C47H51N7O14P+ and a molecular weight of 968.93 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium
• PubChem CID: 177396226
• Molecular Formula: C47H51N7O14P+
• Molecular Weight: 968.93 g/mol
• Exact Mass: 968.32
• IUPAC Name: [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(C(=O)C(C)C)c(N)nc43)C[C@@H]2O[P+](=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H50N7O14P/c1-26(2)43(57)54-44(58)40-41(50-45(54)48)53(25-49-40)39-21-35(68-69(60)64-24-37-34(65-28(4)55)20-38(67-37)52-22-27(3)42(56)51-46(52)59)36(66-39)23-63-47(29-10-8-7-9-11-29,30-12-16-32(61-5)17-13-30)31-14-18-33(62-6)19-15-31/h7-19,22,25-26,34-39H,20-21,23-24H2,1-6H3,(H2-,48,50,51,56,58,59)/p+1/t34-,35-,36+,37+,38+,39+/m0/s1
• InChIKey: ARJZMFYTADHPOH-MKQWCXJJSA-O
• XLogP: 4.92
• TPSA: 258.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.93
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium (CID 177396226) is [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(C(=O)C(C)C)c(N)nc43)C[C@@H]2O[P+](=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium?

The InChIKey is ARJZMFYTADHPOH-MKQWCXJJSA-O. The full InChI is InChI=1S/C47H50N7O14P/c1-26(2)43(57)54-44(58)40-41(50-45(54)48)53(25-49-40)39-21-35(68-69(60)64-24-37-34(65-28(4)55)20-38(67-37)52-22-27(3)42(56)51-46(52)59)36(66-39)23-63-47(29-10-8-7-9-11-29,30-12-16-32(61-5)17-13-30)31-14-18-33(62-6)19-15-31/h7-19,22,25-26,34-39H,20-21,23-24H2,1-6H3,(H2-,48,50,51,56,58,59)/p+1/t34-,35-,36+,37+,38+,39+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium?

[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium has a molecular weight of 968.93 g/mol, XLogP of 4.92, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-5-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxophosphanium is sourced from PubChem (CID 177396226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).