N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide

C51H65N6O7PSSi — CID 101348476

About N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide (PubChem CID 101348476) has the molecular formula C51H65N6O7PSSi and a molecular weight of 965.24 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 101348476
• Molecular Formula: C51H65N6O7PSSi
• Molecular Weight: 965.24 g/mol
• Exact Mass: 964.41
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H65N6O7PSSi/c1-34(2)57(35(3)4)65(61-10)63-44-42(31-62-51(37-21-17-14-18-22-37,38-23-27-40(59-8)28-24-38)39-25-29-41(60-9)30-26-39)66-49(45(44)64-67(11,12)50(5,6)7)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-19-15-13-16-20-36/h13-30,32-35,42,44-45,49H,31H2,1-12H3,(H,52,53,55,58)/t42-,44-,45-,49-,65?/m1/s1
• InChIKey: DXXNHOWBMJVHLQ-RXTMIPHPSA-N
• XLogP: 11.49
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.24
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide (CID 101348476) is N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide?

The InChIKey is DXXNHOWBMJVHLQ-RXTMIPHPSA-N. The full InChI is InChI=1S/C51H65N6O7PSSi/c1-34(2)57(35(3)4)65(61-10)63-44-42(31-62-51(37-21-17-14-18-22-37,38-23-27-40(59-8)28-24-38)39-25-29-41(60-9)30-26-39)66-49(45(44)64-67(11,12)50(5,6)7)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-19-15-13-16-20-36/h13-30,32-35,42,44-45,49H,31H2,1-12H3,(H,52,53,55,58)/t42-,44-,45-,49-,65?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide has a molecular weight of 965.24 g/mol, XLogP of 11.49, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxythiolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 101348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).