N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C42H43FN5O7P — CID 15216886

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(F)OC(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43FN5O7P/c1-41(2,3)55-56(43)54-34-24-36(48-27-46-37-38(44-26-45-39(37)48)47-40(49)28-12-8-6-9-13-28)53-35(34)25-52-42(29-14-10-7-11-15-29,30-16-20-32(50-4)21-17-30)31-18-22-33(51-5)23-19-31/h6-23,26-27,34-36H,24-25H2,1-5H3,(H,44,45,47,49)/t34-,35+,36+,56?/m0/s1
InChIKeyHGMIPCAFNSTLML-MICLYWDSSA-N
MW779.81 g/mol
LogP8.79
Rot. Bonds14

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 15216886) has the molecular formula C42H43FN5O7P and a molecular weight of 779.81 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID15216886
Molecular FormulaC42H43FN5O7P
Molecular Weight779.81 g/mol
Exact Mass779.29
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(F)OC(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43FN5O7P/c1-41(2,3)55-56(43)54-34-24-36(48-27-46-37-38(44-26-45-39(37)48)47-40(49)28-12-8-6-9-13-28)53-35(34)25-52-42(29-14-10-7-11-15-29,30-16-20-32(50-4)21-17-30)31-18-22-33(51-5)23-19-31/h6-23,26-27,34-36H,24-25H2,1-5H3,(H,44,45,47,49)/t34-,35+,36+,56?/m0/s1
InChIKeyHGMIPCAFNSTLML-MICLYWDSSA-N
XLogP8.79
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 15216886) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(F)OC(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is HGMIPCAFNSTLML-MICLYWDSSA-N. The full InChI is InChI=1S/C42H43FN5O7P/c1-41(2,3)55-56(43)54-34-24-36(48-27-46-37-38(44-26-45-39(37)48)47-40(49)28-12-8-6-9-13-28)53-35(34)25-52-42(29-14-10-7-11-15-29,30-16-20-32(50-4)21-17-30)31-18-22-33(51-5)23-19-31/h6-23,26-27,34-36H,24-25H2,1-5H3,(H,44,45,47,49)/t34-,35+,36+,56?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 779.81 g/mol, XLogP of 8.79, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 15216886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).