cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C48H53F2N6O8P — CID 90251569

IUPACcyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C48H53F2N6O8P/c1-6-60-42-40-41(52-45(53-42)54-48(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-26-28-37(59-5)29-27-36)56(31-51-40)44-46(4,49)33(3)47(50,63-44)30-61-65(58,64-39-24-14-9-15-25-39)55-32(2)43(57)62-38-22-16-17-23-38/h7-15,18-21,24-29,31-33,38,44H,6,16-17,22-23,30H2,1-5H3,(H,55,58)(H,52,53,54)/t32-,33-,44+,46+,47+,65?/m0/s1
InChIKeyDQUFEWVUWHXZTN-XNGGOOGJSA-N
MW910.96 g/mol
LogP9.86
Rot. Bonds18

About cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251569) has the molecular formula C48H53F2N6O8P and a molecular weight of 910.96 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID90251569
Molecular FormulaC48H53F2N6O8P
Molecular Weight910.96 g/mol
Exact Mass910.36
IUPAC Namecyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C48H53F2N6O8P/c1-6-60-42-40-41(52-45(53-42)54-48(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-26-28-37(59-5)29-27-36)56(31-51-40)44-46(4,49)33(3)47(50,63-44)30-61-65(58,64-39-24-14-9-15-25-39)55-32(2)43(57)62-38-22-16-17-23-38/h7-15,18-21,24-29,31-33,38,44H,6,16-17,22-23,30H2,1-5H3,(H,55,58)(H,52,53,54)/t32-,33-,44+,46+,47+,65?/m0/s1
InChIKeyDQUFEWVUWHXZTN-XNGGOOGJSA-N
XLogP9.86
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.96
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251569) is cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](C)[C@@]1(C)F.
What is the InChIKey of cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is DQUFEWVUWHXZTN-XNGGOOGJSA-N. The full InChI is InChI=1S/C48H53F2N6O8P/c1-6-60-42-40-41(52-45(53-42)54-48(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-26-28-37(59-5)29-27-36)56(31-51-40)44-46(4,49)33(3)47(50,63-44)30-61-65(58,64-39-24-14-9-15-25-39)55-32(2)43(57)62-38-22-16-17-23-38/h7-15,18-21,24-29,31-33,38,44H,6,16-17,22-23,30H2,1-5H3,(H,55,58)(H,52,53,54)/t32-,33-,44+,46+,47+,65?/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 910.96 g/mol, XLogP of 9.86, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).