6-benzyl-8-methyl-9-(oxan-2-yl)purine

C18H20N4O — CID 170077319

IUPAC6-benzyl-8-methyl-9-(oxan-2-yl)purine
SMILESCc1nc2c(Cc3ccccc3)ncnc2n1C1CCCCO1
InChIInChI=1S/C18H20N4O/c1-13-21-17-15(11-14-7-3-2-4-8-14)19-12-20-18(17)22(13)16-9-5-6-10-23-16/h2-4,7-8,12,16H,5-6,9-11H2,1H3
InChIKeySYPNBKDVJLBPGJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.42
Rot. Bonds3

About 6-benzyl-8-methyl-9-(oxan-2-yl)purine

6-benzyl-8-methyl-9-(oxan-2-yl)purine (PubChem CID 170077319) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 6-benzyl-8-methyl-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name6-benzyl-8-methyl-9-(oxan-2-yl)purine
PubChem CID170077319
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name6-benzyl-8-methyl-9-(oxan-2-yl)purine
SMILESCc1nc2c(Cc3ccccc3)ncnc2n1C1CCCCO1
InChIInChI=1S/C18H20N4O/c1-13-21-17-15(11-14-7-3-2-4-8-14)19-12-20-18(17)22(13)16-9-5-6-10-23-16/h2-4,7-8,12,16H,5-6,9-11H2,1H3
InChIKeySYPNBKDVJLBPGJ-UHFFFAOYSA-N
XLogP3.42
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-methyl-9-(oxan-2-yl)purine?
The IUPAC name of 6-benzyl-8-methyl-9-(oxan-2-yl)purine (CID 170077319) is 6-benzyl-8-methyl-9-(oxan-2-yl)purine.
What is the SMILES notation for 6-benzyl-8-methyl-9-(oxan-2-yl)purine?
The canonical SMILES for 6-benzyl-8-methyl-9-(oxan-2-yl)purine is Cc1nc2c(Cc3ccccc3)ncnc2n1C1CCCCO1.
What is the InChIKey of 6-benzyl-8-methyl-9-(oxan-2-yl)purine?
The InChIKey is SYPNBKDVJLBPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-21-17-15(11-14-7-3-2-4-8-14)19-12-20-18(17)22(13)16-9-5-6-10-23-16/h2-4,7-8,12,16H,5-6,9-11H2,1H3.
What are the key properties of 6-benzyl-8-methyl-9-(oxan-2-yl)purine?
6-benzyl-8-methyl-9-(oxan-2-yl)purine has a molecular weight of 308.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-methyl-9-(oxan-2-yl)purine is sourced from PubChem (CID 170077319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).