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

C35H36N5O8PS — CID 153455335

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

[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium (PubChem CID 153455335) has the molecular formula C35H36N5O8PS and a molecular weight of 717.74 g/mol. Its IUPAC name is [(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium
• PubChem CID: 153455335
• Molecular Formula: C35H36N5O8PS
• Molecular Weight: 717.74 g/mol
• Exact Mass: 717.20
• IUPAC Name: [(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O[P+](=O)[S-])[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H36N5O8PS/c1-21(2)31(41)38-34-37-30-29(32(42)39-34)36-20-40(30)33-28(48-49(43)50)18-27(47-33)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-28,33H,18-19H2,1-4H3,(H2,37,38,39,41,42)/t27-,28+,33+/m0/s1
• InChIKey: WSJWKHMHALMHGG-QSOCVKKASA-N
• XLogP: 5.62
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.74
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium (CID 153455335) is [(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium.

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

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

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

The InChIKey is WSJWKHMHALMHGG-QSOCVKKASA-N. The full InChI is InChI=1S/C35H36N5O8PS/c1-21(2)31(41)38-34-37-30-29(32(42)39-34)36-20-40(30)33-28(48-49(43)50)18-27(47-33)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-28,33H,18-19H2,1-4H3,(H2,37,38,39,41,42)/t27-,28+,33+/m0/s1.

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

[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium has a molecular weight of 717.74 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium is sourced from PubChem (CID 153455335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).