[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate

C44H53N6O11P — CID 135404899

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate (PubChem CID 135404899) has the molecular formula C44H53N6O11P and a molecular weight of 872.91 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate
• PubChem CID: 135404899
• Molecular Formula: C44H53N6O11P
• Molecular Weight: 872.91 g/mol
• Exact Mass: 872.35
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2COC(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H53N6O11P/c1-29(2)24-46-42-48-40-39(41(51)49-42)47-28-50(40)38-23-36(61-62(52,57-22-10-21-45)58-26-35-25-55-43(3,4)60-35)37(59-38)27-56-44(30-11-8-7-9-12-30,31-13-17-33(53-5)18-14-31)32-15-19-34(54-6)20-16-32/h7-9,11-20,28-29,35-38H,10,22-27H2,1-6H3,(H2,46,48,49,51)/t35-,36+,37-,38-,62?/m1/s1
• InChIKey: QIUCPGJLSLPCIO-ABXWFOTLSA-N
• XLogP: 7.09
• TPSA: 199.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.91
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate (CID 135404899) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2COC(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate?

The InChIKey is QIUCPGJLSLPCIO-ABXWFOTLSA-N. The full InChI is InChI=1S/C44H53N6O11P/c1-29(2)24-46-42-48-40-39(41(51)49-42)47-28-50(40)38-23-36(61-62(52,57-22-10-21-45)58-26-35-25-55-43(3,4)60-35)37(59-38)27-56-44(30-11-8-7-9-12-30,31-13-17-33(53-5)18-14-31)32-15-19-34(54-6)20-16-32/h7-9,11-20,28-29,35-38H,10,22-27H2,1-6H3,(H2,46,48,49,51)/t35-,36+,37-,38-,62?/m1/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate has a molecular weight of 872.91 g/mol, XLogP of 7.09, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate is sourced from PubChem (CID 135404899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).