pentan-3-yl (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

C48H55F2N6O8P — CID 90251576

IUPACpentan-3-yl (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)OC(CC)CC)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C48H55F2N6O8P/c1-8-37(9-2)62-43(57)32(4)55-65(58,64-39-24-18-13-19-25-39)61-30-47(50)33(5)46(6,49)44(63-47)56-31-51-40-41(56)52-45(53-42(40)60-10-3)54-48(34-20-14-11-15-21-34,35-22-16-12-17-23-35)36-26-28-38(59-7)29-27-36/h11-29,31-33,37,44H,8-10,30H2,1-7H3,(H,55,58)(H,52,53,54)/t32-,33-,44+,46+,47+,65?/m0/s1
InChIKeyBDQFNNNQGPQZDB-XNGGOOGJSA-N
MW912.97 g/mol
LogP10.11
Rot. Bonds20

About pentan-3-yl (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

pentan-3-yl (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 90251576) has the molecular formula C48H55F2N6O8P and a molecular weight of 912.97 g/mol. Its IUPAC name is pentan-3-yl (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 Namepentan-3-yl (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 CID90251576
Molecular FormulaC48H55F2N6O8P
Molecular Weight912.97 g/mol
Exact Mass912.38
IUPAC Namepentan-3-yl (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)OC(CC)CC)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C48H55F2N6O8P/c1-8-37(9-2)62-43(57)32(4)55-65(58,64-39-24-18-13-19-25-39)61-30-47(50)33(5)46(6,49)44(63-47)56-31-51-40-41(56)52-45(53-42(40)60-10-3)54-48(34-20-14-11-15-21-34,35-22-16-12-17-23-35)36-26-28-38(59-7)29-27-36/h11-29,31-33,37,44H,8-10,30H2,1-7H3,(H,55,58)(H,52,53,54)/t32-,33-,44+,46+,47+,65?/m0/s1
InChIKeyBDQFNNNQGPQZDB-XNGGOOGJSA-N
XLogP10.11
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.97
LogP ≤ 510.11
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 pentan-3-yl (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 pentan-3-yl (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 pentan-3-yl (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 90251576) is pentan-3-yl (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 pentan-3-yl (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 pentan-3-yl (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)OC(CC)CC)Oc2ccccc2)[C@@H](C)[C@@]1(C)F.
What is the InChIKey of pentan-3-yl (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 BDQFNNNQGPQZDB-XNGGOOGJSA-N. The full InChI is InChI=1S/C48H55F2N6O8P/c1-8-37(9-2)62-43(57)32(4)55-65(58,64-39-24-18-13-19-25-39)61-30-47(50)33(5)46(6,49)44(63-47)56-31-51-40-41(56)52-45(53-42(40)60-10-3)54-48(34-20-14-11-15-21-34,35-22-16-12-17-23-35)36-26-28-38(59-7)29-27-36/h11-29,31-33,37,44H,8-10,30H2,1-7H3,(H,55,58)(H,52,53,54)/t32-,33-,44+,46+,47+,65?/m0/s1.
What are the key properties of pentan-3-yl (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?
pentan-3-yl (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 912.97 g/mol, XLogP of 10.11, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (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 90251576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).