N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide

C42H54N7O7P — CID 165366564

About N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide

N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide (PubChem CID 165366564) has the molecular formula C42H54N7O7P and a molecular weight of 799.91 g/mol. Its IUPAC name is N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide
• PubChem CID: 165366564
• Molecular Formula: C42H54N7O7P
• Molecular Weight: 799.91 g/mol
• Exact Mass: 799.38
• IUPAC Name: N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=C(C)N(C)C)nc43)C[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H54N7O7P/c1-27(2)49(28(3)4)57(53-10)56-35-24-37(48-26-43-38-39(48)45-41(46-40(38)50)44-29(5)47(6)7)55-36(35)25-54-42(30-14-12-11-13-15-30,31-16-20-33(51-8)21-17-31)32-18-22-34(52-9)23-19-32/h11-23,26-28,35-37H,24-25H2,1-10H3,(H,45,46,50)/t35-,36+,37+,57?/m0/s1
• InChIKey: UOZCVAIDGUURPS-VTMKYEHMSA-N
• XLogP: 7.42
• TPSA: 137.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.91
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide?

The IUPAC name of N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide (CID 165366564) is N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide.

What is the SMILES notation for N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide?

The canonical SMILES for N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=C(C)N(C)C)nc43)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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide?

The InChIKey is UOZCVAIDGUURPS-VTMKYEHMSA-N. The full InChI is InChI=1S/C42H54N7O7P/c1-27(2)49(28(3)4)57(53-10)56-35-24-37(48-26-43-38-39(48)45-41(46-40(38)50)44-29(5)47(6)7)55-36(35)25-54-42(30-14-12-11-13-15-30,31-16-20-33(51-8)21-17-31)32-18-22-34(52-9)23-19-32/h11-23,26-28,35-37H,24-25H2,1-10H3,(H,45,46,50)/t35-,36+,37+,57?/m0/s1.

What are the key properties of N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide?

N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide has a molecular weight of 799.91 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide is sourced from PubChem (CID 165366564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).