[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate

C33H29F2N5O6 — CID 118294243

IUPAC[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@](C(F)F)(C(O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H29F2N5O6/c1-20(41)45-25-27(44-17-21-11-5-2-6-12-21)33(32(34)35,26(42)22-13-7-3-8-14-22)46-31(25)40-19-38-24-28(36-18-37-29(24)40)39-30(43)23-15-9-4-10-16-23/h2-16,18-19,25-27,31-32,42H,17H2,1H3,(H,36,37,39,43)/t25-,26?,27+,31-,33-/m1/s1
InChIKeyOZCRYJKSGRKNRM-ZXCDNSPLSA-N
MW629.62 g/mol
LogP4.86
Rot. Bonds10

About [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate

[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 118294243) has the molecular formula C33H29F2N5O6 and a molecular weight of 629.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID118294243
Molecular FormulaC33H29F2N5O6
Molecular Weight629.62 g/mol
Exact Mass629.21
IUPAC Name[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@](C(F)F)(C(O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H29F2N5O6/c1-20(41)45-25-27(44-17-21-11-5-2-6-12-21)33(32(34)35,26(42)22-13-7-3-8-14-22)46-31(25)40-19-38-24-28(36-18-37-29(24)40)39-30(43)23-15-9-4-10-16-23/h2-16,18-19,25-27,31-32,42H,17H2,1H3,(H,36,37,39,43)/t25-,26?,27+,31-,33-/m1/s1
InChIKeyOZCRYJKSGRKNRM-ZXCDNSPLSA-N
XLogP4.86
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 118294243) is [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@](C(F)F)(C(O)c2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is OZCRYJKSGRKNRM-ZXCDNSPLSA-N. The full InChI is InChI=1S/C33H29F2N5O6/c1-20(41)45-25-27(44-17-21-11-5-2-6-12-21)33(32(34)35,26(42)22-13-7-3-8-14-22)46-31(25)40-19-38-24-28(36-18-37-29(24)40)39-30(43)23-15-9-4-10-16-23/h2-16,18-19,25-27,31-32,42H,17H2,1H3,(H,36,37,39,43)/t25-,26?,27+,31-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 629.62 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 118294243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).