[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C47H50F2N6O7 — CID 118594433

IUPAC[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](F)[C@@]1(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C47H50F2N6O7/c1-7-46(49)41(48)45(5,61-40(56)36(30(3)4)51-44(57)60-28-31-18-12-9-13-19-31)42(62-46)55-29-50-37-38(55)52-43(53-39(37)59-8-2)54-47(32-20-14-10-15-21-32,33-22-16-11-17-23-33)34-24-26-35(58-6)27-25-34/h9-27,29-30,36,41-42H,7-8,28H2,1-6H3,(H,51,57)(H,52,53,54)/t36?,41-,42+,45+,46+/m0/s1
InChIKeyMPKGDVWTKAVKNW-RUARZJKWSA-N
MW848.95 g/mol
LogP8.83
Rot. Bonds16

About [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 118594433) has the molecular formula C47H50F2N6O7 and a molecular weight of 848.95 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID118594433
Molecular FormulaC47H50F2N6O7
Molecular Weight848.95 g/mol
Exact Mass848.37
IUPAC Name[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](F)[C@@]1(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C47H50F2N6O7/c1-7-46(49)41(48)45(5,61-40(56)36(30(3)4)51-44(57)60-28-31-18-12-9-13-19-31)42(62-46)55-29-50-37-38(55)52-43(53-39(37)59-8-2)54-47(32-20-14-10-15-21-32,33-22-16-11-17-23-33)34-24-26-35(58-6)27-25-34/h9-27,29-30,36,41-42H,7-8,28H2,1-6H3,(H,51,57)(H,52,53,54)/t36?,41-,42+,45+,46+/m0/s1
InChIKeyMPKGDVWTKAVKNW-RUARZJKWSA-N
XLogP8.83
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 118594433) is [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](F)[C@@]1(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MPKGDVWTKAVKNW-RUARZJKWSA-N. The full InChI is InChI=1S/C47H50F2N6O7/c1-7-46(49)41(48)45(5,61-40(56)36(30(3)4)51-44(57)60-28-31-18-12-9-13-19-31)42(62-46)55-29-50-37-38(55)52-43(53-39(37)59-8-2)54-47(32-20-14-10-15-21-32,33-22-16-11-17-23-33)34-24-26-35(58-6)27-25-34/h9-27,29-30,36,41-42H,7-8,28H2,1-6H3,(H,51,57)(H,52,53,54)/t36?,41-,42+,45+,46+/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 848.95 g/mol, XLogP of 8.83, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 118594433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).