2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C47H54FN6O10P — CID 90251537

IUPAC2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-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)OCC(C)(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C47H54FN6O10P/c1-8-60-39-37-38(50-43(51-39)52-47(32-18-12-9-13-19-32,33-20-14-10-15-21-33)34-24-26-35(59-7)27-25-34)54(30-49-37)42-45(6,57)41(56)46(48,63-42)29-62-65(58,64-36-22-16-11-17-23-36)53-31(2)40(55)61-28-44(3,4)5/h9-27,30-31,41-42,56-57H,8,28-29H2,1-7H3,(H,53,58)(H,50,51,52)/t31-,41-,42+,45+,46+,65?/m0/s1
InChIKeyXRKXTZPATKBYME-LBZAYXEESA-N
MW912.95 g/mol
LogP7.72
Rot. Bonds18

About 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251537) has the molecular formula C47H54FN6O10P and a molecular weight of 912.95 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID90251537
Molecular FormulaC47H54FN6O10P
Molecular Weight912.95 g/mol
Exact Mass912.36
IUPAC Name2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-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)OCC(C)(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C47H54FN6O10P/c1-8-60-39-37-38(50-43(51-39)52-47(32-18-12-9-13-19-32,33-20-14-10-15-21-33)34-24-26-35(59-7)27-25-34)54(30-49-37)42-45(6,57)41(56)46(48,63-42)29-62-65(58,64-36-22-16-11-17-23-36)53-31(2)40(55)61-28-44(3,4)5/h9-27,30-31,41-42,56-57H,8,28-29H2,1-7H3,(H,53,58)(H,50,51,52)/t31-,41-,42+,45+,46+,65?/m0/s1
InChIKeyXRKXTZPATKBYME-LBZAYXEESA-N
XLogP7.72
TPSA197.64 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.95
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251537) is 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-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)OCC(C)(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is XRKXTZPATKBYME-LBZAYXEESA-N. The full InChI is InChI=1S/C47H54FN6O10P/c1-8-60-39-37-38(50-43(51-39)52-47(32-18-12-9-13-19-32,33-20-14-10-15-21-33)34-24-26-35(59-7)27-25-34)54(30-49-37)42-45(6,57)41(56)46(48,63-42)29-62-65(58,64-36-22-16-11-17-23-36)53-31(2)40(55)61-28-44(3,4)5/h9-27,30-31,41-42,56-57H,8,28-29H2,1-7H3,(H,53,58)(H,50,51,52)/t31-,41-,42+,45+,46+,65?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 912.95 g/mol, XLogP of 7.72, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).