N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide

C52H55N8O10PS — CID 10653584

About N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide

N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide (PubChem CID 10653584) has the molecular formula C52H55N8O10PS and a molecular weight of 1015.10 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide
• PubChem CID: 10653584
• Molecular Formula: C52H55N8O10PS
• Molecular Weight: 1015.10 g/mol
• Exact Mass: 1014.35
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCC#N)nc(NC(=O)Cc5ccccc5)nc43)[C@H](OP(=S)(OC(C)(C)CC#N)OC(C)(C)CC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H55N8O10PS/c1-50(2,26-29-54)69-71(72,70-51(3,4)27-30-55)68-45-44(62)41(33-66-52(36-16-11-8-12-17-36,37-18-22-39(63-5)23-19-37)38-20-24-40(64-6)25-21-38)67-48(45)60-34-56-43-46(60)58-49(59-47(43)65-31-13-28-53)57-42(61)32-35-14-9-7-10-15-35/h7-12,14-25,34,41,44-45,48,62H,13,26-27,31-33H2,1-6H3,(H,57,58,59,61)/t41-,44-,45-,48-/m1/s1
• InChIKey: XMMVOZSXDWRIDI-FYNFKQQJSA-N
• XLogP: 8.61
• TPSA: 238.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.10
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide (CID 10653584) is N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCC#N)nc(NC(=O)Cc5ccccc5)nc43)[C@H](OP(=S)(OC(C)(C)CC#N)OC(C)(C)CC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide?

The InChIKey is XMMVOZSXDWRIDI-FYNFKQQJSA-N. The full InChI is InChI=1S/C52H55N8O10PS/c1-50(2,26-29-54)69-71(72,70-51(3,4)27-30-55)68-45-44(62)41(33-66-52(36-16-11-8-12-17-36,37-18-22-39(63-5)23-19-37)38-20-24-40(64-6)25-21-38)67-48(45)60-34-56-43-46(60)58-49(59-47(43)65-31-13-28-53)57-42(61)32-35-14-9-7-10-15-35/h7-12,14-25,34,41,44-45,48,62H,13,26-27,31-33H2,1-6H3,(H,57,58,59,61)/t41-,44-,45-,48-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide?

N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide has a molecular weight of 1015.10 g/mol, XLogP of 8.61, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 10653584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).