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

C35H40N6O8PS+ — CID 175781637

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

azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 175781637) has the molecular formula C35H40N6O8PS+ and a molecular weight of 735.78 g/mol. Its IUPAC name is azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 175781637
• Molecular Formula: C35H40N6O8PS+
• Molecular Weight: 735.78 g/mol
• Exact Mass: 735.24
• IUPAC Name: azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• 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.N
• InChI: InChI=1S/C35H36N5O8PS.H3N/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-,37,38,39,41,42,43,50);1H3/p+1/t27-,28+,33+;/m0./s1
• InChIKey: BDDLTCORDCQUKU-QTKRWOBGSA-O
• XLogP: 6.16
• TPSA: 190.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.78
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 175781637) is azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

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

The canonical SMILES for azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium 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.N.

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

The InChIKey is BDDLTCORDCQUKU-QTKRWOBGSA-O. The full InChI is InChI=1S/C35H36N5O8PS.H3N/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-,37,38,39,41,42,43,50);1H3/p+1/t27-,28+,33+;/m0./s1.

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

azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 735.78 g/mol, XLogP of 6.16, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 175781637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).