[(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium

C41H41N5O9P+ — CID 146629148

About [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium

[(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium (PubChem CID 146629148) has the molecular formula C41H41N5O9P+ and a molecular weight of 778.78 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium
• PubChem CID: 146629148
• Molecular Formula: C41H41N5O9P+
• Molecular Weight: 778.78 g/mol
• Exact Mass: 778.26
• IUPAC Name: [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium
• SMILES: COc1ccc(C(OC[C@@H]2C[C@H](O[P+](=O)Oc3ccccc3)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H40N5O9P/c1-26(2)37(47)44-40-43-36-35(38(48)45-40)42-25-46(36)39-34(55-56(49)54-32-13-9-6-10-14-32)23-33(53-39)24-52-41(27-11-7-5-8-12-27,28-15-19-30(50-3)20-16-28)29-17-21-31(51-4)22-18-29/h5-22,25-26,33-34,39H,23-24H2,1-4H3,(H-,43,44,45,47,48)/p+1/t33-,34-,39+/m0/s1
• InChIKey: HTFOCPHKVDLAHM-XWCRKRNLSA-O
• XLogP: 7.15
• TPSA: 165.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.78
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium?

The IUPAC name of [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium (CID 146629148) is [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium.

What is the SMILES notation for [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium?

The canonical SMILES for [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium is COc1ccc(C(OC[C@@H]2C[C@H](O[P+](=O)Oc3ccccc3)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium?

The InChIKey is HTFOCPHKVDLAHM-XWCRKRNLSA-O. The full InChI is InChI=1S/C41H40N5O9P/c1-26(2)37(47)44-40-43-36-35(38(48)45-40)42-25-46(36)39-34(55-56(49)54-32-13-9-6-10-14-32)23-33(53-39)24-52-41(27-11-7-5-8-12-27,28-15-19-30(50-3)20-16-28)29-17-21-31(51-4)22-18-29/h5-22,25-26,33-34,39H,23-24H2,1-4H3,(H-,43,44,45,47,48)/p+1/t33-,34-,39+/m0/s1.

What are the key properties of [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium?

[(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium has a molecular weight of 778.78 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 146629148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).