8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

C27H28N6O5 — CID 10196114

IUPAC8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C27H28N6O5/c1-4-13-32-24-22(26(34)33(14-5-2)27(32)35)29-23(30-24)17-9-11-19(12-10-17)37-16-21-28-25(38-31-21)18-7-6-8-20(15-18)36-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30)
InChIKeyAHJHSANRNGKAFS-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.01
Rot. Bonds10

About 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10196114) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10196114
Molecular FormulaC27H28N6O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C27H28N6O5/c1-4-13-32-24-22(26(34)33(14-5-2)27(32)35)29-23(30-24)17-9-11-19(12-10-17)37-16-21-28-25(38-31-21)18-7-6-8-20(15-18)36-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30)
InChIKeyAHJHSANRNGKAFS-UHFFFAOYSA-N
XLogP4.01
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 10196114) is 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is AHJHSANRNGKAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-4-13-32-24-22(26(34)33(14-5-2)27(32)35)29-23(30-24)17-9-11-19(12-10-17)37-16-21-28-25(38-31-21)18-7-6-8-20(15-18)36-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30).
What are the key properties of 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 516.56 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10196114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).