3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C42H32F2N12O6 — CID 134555057

IUPAC3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C[C@@H](F)c4ccc5cc(-c6nc7ncn(Cc8nn(C[C@H](F)c9ccc%10ccccc%10c9)c(=O)o8)c(=O)c7n6C)ccc5c4)c(=O)o3)c(=O)c21
InChIInChI=1S/C42H32F2N12O6/c1-51-20-45-36-34(51)39(57)53(21-46-36)18-32-49-56(41(59)61-32)17-31(44)28-11-8-26-15-29(12-9-25(26)14-28)38-48-37-35(52(38)2)40(58)54(22-47-37)19-33-50-55(42(60)62-33)16-30(43)27-10-7-23-5-3-4-6-24(23)13-27/h3-15,20-22,30-31H,16-19H2,1-2H3/t30-,31+/m0/s1
InChIKeyVTWKQHYLHCGBSP-IOWSJCHKSA-N
MW838.79 g/mol
LogP4.36
Rot. Bonds11

About 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134555057) has the molecular formula C42H32F2N12O6 and a molecular weight of 838.79 g/mol. Its IUPAC name is 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134555057
Molecular FormulaC42H32F2N12O6
Molecular Weight838.79 g/mol
Exact Mass838.25
IUPAC Name3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C[C@@H](F)c4ccc5cc(-c6nc7ncn(Cc8nn(C[C@H](F)c9ccc%10ccccc%10c9)c(=O)o8)c(=O)c7n6C)ccc5c4)c(=O)o3)c(=O)c21
InChIInChI=1S/C42H32F2N12O6/c1-51-20-45-36-34(51)39(57)53(21-46-36)18-32-49-56(41(59)61-32)17-31(44)28-11-8-26-15-29(12-9-25(26)14-28)38-48-37-35(52(38)2)40(58)54(22-47-37)19-33-50-55(42(60)62-33)16-30(43)27-10-7-23-5-3-4-6-24(23)13-27/h3-15,20-22,30-31H,16-19H2,1-2H3/t30-,31+/m0/s1
InChIKeyVTWKQHYLHCGBSP-IOWSJCHKSA-N
XLogP4.36
TPSA201.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.79
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134555057) is 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn(C[C@@H](F)c4ccc5cc(-c6nc7ncn(Cc8nn(C[C@H](F)c9ccc%10ccccc%10c9)c(=O)o8)c(=O)c7n6C)ccc5c4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is VTWKQHYLHCGBSP-IOWSJCHKSA-N. The full InChI is InChI=1S/C42H32F2N12O6/c1-51-20-45-36-34(51)39(57)53(21-46-36)18-32-49-56(41(59)61-32)17-31(44)28-11-8-26-15-29(12-9-25(26)14-28)38-48-37-35(52(38)2)40(58)54(22-47-37)19-33-50-55(42(60)62-33)16-30(43)27-10-7-23-5-3-4-6-24(23)13-27/h3-15,20-22,30-31H,16-19H2,1-2H3/t30-,31+/m0/s1.
What are the key properties of 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 838.79 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134555057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).