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

C38H37F6N5O8 — CID 51040483

IUPACN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-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@H](OCOCC(C(F)(F)F)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H37F6N5O8/c1-22(50)48-33-30-34(46-19-45-33)49(20-47-30)35-32(55-21-54-18-29(37(39,40)41)38(42,43)44)31(51)28(57-35)17-56-36(23-7-5-4-6-8-23,24-9-13-26(52-2)14-10-24)25-11-15-27(53-3)16-12-25/h4-16,19-20,28-29,31-32,35,51H,17-18,21H2,1-3H3,(H,45,46,48,50)/t28-,31-,32-,35-/m1/s1
InChIKeyGWJMMYWROLRQOK-CQFMLMEWSA-N
MW805.73 g/mol
LogP6.17
Rot. Bonds15

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

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 51040483) has the molecular formula C38H37F6N5O8 and a molecular weight of 805.73 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
PubChem CID51040483
Molecular FormulaC38H37F6N5O8
Molecular Weight805.73 g/mol
Exact Mass805.25
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-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@H](OCOCC(C(F)(F)F)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H37F6N5O8/c1-22(50)48-33-30-34(46-19-45-33)49(20-47-30)35-32(55-21-54-18-29(37(39,40)41)38(42,43)44)31(51)28(57-35)17-56-36(23-7-5-4-6-8-23,24-9-13-26(52-2)14-10-24)25-11-15-27(53-3)16-12-25/h4-16,19-20,28-29,31-32,35,51H,17-18,21H2,1-3H3,(H,45,46,48,50)/t28-,31-,32-,35-/m1/s1
InChIKeyGWJMMYWROLRQOK-CQFMLMEWSA-N
XLogP6.17
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.73
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (CID 51040483) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-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@H](OCOCC(C(F)(F)F)C(F)(F)F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The InChIKey is GWJMMYWROLRQOK-CQFMLMEWSA-N. The full InChI is InChI=1S/C38H37F6N5O8/c1-22(50)48-33-30-34(46-19-45-33)49(20-47-30)35-32(55-21-54-18-29(37(39,40)41)38(42,43)44)31(51)28(57-35)17-56-36(23-7-5-4-6-8-23,24-9-13-26(52-2)14-10-24)25-11-15-27(53-3)16-12-25/h4-16,19-20,28-29,31-32,35,51H,17-18,21H2,1-3H3,(H,45,46,48,50)/t28-,31-,32-,35-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 805.73 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 51040483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).