[(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate

C46H56N7O10P — CID 136805927

About [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate

[(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate (PubChem CID 136805927) has the molecular formula C46H56N7O10P and a molecular weight of 897.97 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate
• PubChem CID: 136805927
• Molecular Formula: C46H56N7O10P
• Molecular Weight: 897.97 g/mol
• Exact Mass: 897.38
• IUPAC Name: [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate
• SMILES: COc1ccc(C(O[C@H]2CO[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H56N7O10P/c1-28(2)42(55)50-45-49-41-38(43(56)51-45)48-27-52(41)44-40(63-64(60-25-13-24-47)53(29(3)4)30(5)6)39(61-31(7)54)37(26-59-44)62-46(32-14-11-10-12-15-32,33-16-20-35(57-8)21-17-33)34-18-22-36(58-9)23-19-34/h10-12,14-23,27-30,37,39-40,44H,13,25-26H2,1-9H3,(H2,49,50,51,55,56)/t37-,39+,40+,44+,64?/m0/s1
• InChIKey: CIULXHIKKVOOSZ-WQGQEXLPSA-N
• XLogP: 7.23
• TPSA: 201.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.97
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate (CID 136805927) is [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate is COc1ccc(C(O[C@H]2CO[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate?

The InChIKey is CIULXHIKKVOOSZ-WQGQEXLPSA-N. The full InChI is InChI=1S/C46H56N7O10P/c1-28(2)42(55)50-45-49-41-38(43(56)51-45)48-27-52(41)44-40(63-64(60-25-13-24-47)53(29(3)4)30(5)6)39(61-31(7)54)37(26-59-44)62-46(32-14-11-10-12-15-32,33-16-20-35(57-8)21-17-33)34-18-22-36(58-9)23-19-34/h10-12,14-23,27-30,37,39-40,44H,13,25-26H2,1-9H3,(H2,49,50,51,55,56)/t37-,39+,40+,44+,64?/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate?

[(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate has a molecular weight of 897.97 g/mol, XLogP of 7.23, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate is sourced from PubChem (CID 136805927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).