1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate

C24H26F2N4O5 — CID 162398655

IUPAC1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate
SMILESCCOC(=O)C(F)(F)C[C@@H](C(=O)OC)c1cccc(-c2ncnc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C24H26F2N4O5/c1-3-34-23(32)24(25,26)12-17(22(31)33-2)15-7-6-8-16(11-15)19-20-21(28-13-27-19)30(14-29-20)18-9-4-5-10-35-18/h6-8,11,13-14,17-18H,3-5,9-10,12H2,1-2H3/t17-,18?/m1/s1
InChIKeySRSMCFDHKZJYOU-QNSVNVJESA-N
MW488.49 g/mol
LogP4.04
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate

1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate (PubChem CID 162398655) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate
PubChem CID162398655
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate
SMILESCCOC(=O)C(F)(F)C[C@@H](C(=O)OC)c1cccc(-c2ncnc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C24H26F2N4O5/c1-3-34-23(32)24(25,26)12-17(22(31)33-2)15-7-6-8-16(11-15)19-20-21(28-13-27-19)30(14-29-20)18-9-4-5-10-35-18/h6-8,11,13-14,17-18H,3-5,9-10,12H2,1-2H3/t17-,18?/m1/s1
InChIKeySRSMCFDHKZJYOU-QNSVNVJESA-N
XLogP4.04
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate with MolForge

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Related Compounds

ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
CID 87465877
3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid
CID 164905765
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061
5-fluoro-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905397
N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905662
[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
CID 102100714
6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine
CID 57328184
2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
CID 11610730

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate (CID 162398655) is 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate is CCOC(=O)C(F)(F)C[C@@H](C(=O)OC)c1cccc(-c2ncnc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate?
The InChIKey is SRSMCFDHKZJYOU-QNSVNVJESA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-3-34-23(32)24(25,26)12-17(22(31)33-2)15-7-6-8-16(11-15)19-20-21(28-13-27-19)30(14-29-20)18-9-4-5-10-35-18/h6-8,11,13-14,17-18H,3-5,9-10,12H2,1-2H3/t17-,18?/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate?
1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate has a molecular weight of 488.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate is sourced from PubChem (CID 162398655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).