N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C46H55N8O7P — CID 135424107

About N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 135424107) has the molecular formula C46H55N8O7P and a molecular weight of 862.97 g/mol. Its IUPAC name is N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 135424107
• Molecular Formula: C46H55N8O7P
• Molecular Weight: 862.97 g/mol
• Exact Mass: 862.39
• IUPAC Name: N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• SMILES: CC#Cc1nc2c(=O)[nH]c(/N=C/N(C)C)nc2n1[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C46H55N8O7P/c1-10-15-40-49-42-43(50-45(51-44(42)55)48-30-52(6)7)53(40)41-28-38(61-62(59-27-14-26-47)54(31(2)3)32(4)5)39(60-41)29-58-46(33-16-12-11-13-17-33,34-18-22-36(56-8)23-19-34)35-20-24-37(57-9)25-21-35/h11-13,16-25,30-32,38-39,41H,14,27-29H2,1-9H3,(H,50,51,55)/b48-30+/t38-,39+,41+,62?/m0/s1
• InChIKey: APEWMRQDQFJLSG-NQHALRHRSA-N
• XLogP: 7.69
• TPSA: 161.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.97
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 135424107) is N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide is CC#Cc1nc2c(=O)[nH]c(/N=C/N(C)C)nc2n1[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.

What is the InChIKey of N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is APEWMRQDQFJLSG-NQHALRHRSA-N. The full InChI is InChI=1S/C46H55N8O7P/c1-10-15-40-49-42-43(50-45(51-44(42)55)48-30-52(6)7)53(40)41-28-38(61-62(59-27-14-26-47)54(31(2)3)32(4)5)39(60-41)29-58-46(33-16-12-11-13-17-33,34-18-22-36(56-8)23-19-34)35-20-24-37(57-9)25-21-35/h11-13,16-25,30-32,38-39,41H,14,27-29H2,1-9H3,(H,50,51,55)/b48-30+/t38-,39+,41+,62?/m0/s1.

What are the key properties of N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 862.97 g/mol, XLogP of 7.69, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 135424107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).