N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide

C38H37F6N5O7 — CID 58361533

IUPACN-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H37F6N5O7/c1-22-9-11-25(12-10-22)36(24-7-5-4-6-8-24,26-13-15-27(52-3)16-14-26)55-17-28-31(51)32(54-21-53-18-29(37(39,40)41)38(42,43)44)35(56-28)49-20-47-30-33(48-23(2)50)45-19-46-34(30)49/h4-16,19-20,28-29,31-32,35,51H,17-18,21H2,1-3H3,(H,45,46,48,50)/t28-,31+,32?,35-,36?/m1/s1
InChIKeyPRNXACPTGLIEIY-RSALMKENSA-N
MW789.73 g/mol
LogP6.47
Rot. Bonds14

About N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide

N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 58361533) has the molecular formula C38H37F6N5O7 and a molecular weight of 789.73 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
PubChem CID58361533
Molecular FormulaC38H37F6N5O7
Molecular Weight789.73 g/mol
Exact Mass789.26
IUPAC NameN-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H37F6N5O7/c1-22-9-11-25(12-10-22)36(24-7-5-4-6-8-24,26-13-15-27(52-3)16-14-26)55-17-28-31(51)32(54-21-53-18-29(37(39,40)41)38(42,43)44)35(56-28)49-20-47-30-33(48-23(2)50)45-19-46-34(30)49/h4-16,19-20,28-29,31-32,35,51H,17-18,21H2,1-3H3,(H,45,46,48,50)/t28-,31+,32?,35-,36?/m1/s1
InChIKeyPRNXACPTGLIEIY-RSALMKENSA-N
XLogP6.47
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.73
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (CID 58361533) is N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The InChIKey is PRNXACPTGLIEIY-RSALMKENSA-N. The full InChI is InChI=1S/C38H37F6N5O7/c1-22-9-11-25(12-10-22)36(24-7-5-4-6-8-24,26-13-15-27(52-3)16-14-26)55-17-28-31(51)32(54-21-53-18-29(37(39,40)41)38(42,43)44)35(56-28)49-20-47-30-33(48-23(2)50)45-19-46-34(30)49/h4-16,19-20,28-29,31-32,35,51H,17-18,21H2,1-3H3,(H,45,46,48,50)/t28-,31+,32?,35-,36?/m1/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 789.73 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 58361533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).