9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one

C25H31N5O3 — CID 167255382

IUPAC9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
SMILESCC1=CC2OCCC2C=C1Nc1ncc2c(n1)n(C13CC4CC(CC(O)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C25H31N5O3/c1-14-5-20-17(3-4-33-20)7-18(14)27-22-26-12-19-21(28-22)30(23(31)29(19)2)24-8-15-6-16(9-24)11-25(32,10-15)13-24/h5,7,12,15-17,20,32H,3-4,6,8-11,13H2,1-2H3,(H,26,27,28)
InChIKeyVJJLZMMJEYPPHP-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.83
Rot. Bonds3

About 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one

9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one (PubChem CID 167255382) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
PubChem CID167255382
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
SMILESCC1=CC2OCCC2C=C1Nc1ncc2c(n1)n(C13CC4CC(CC(O)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C25H31N5O3/c1-14-5-20-17(3-4-33-20)7-18(14)27-22-26-12-19-21(28-22)30(23(31)29(19)2)24-8-15-6-16(9-24)11-25(32,10-15)13-24/h5,7,12,15-17,20,32H,3-4,6,8-11,13H2,1-2H3,(H,26,27,28)
InChIKeyVJJLZMMJEYPPHP-UHFFFAOYSA-N
XLogP2.83
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one?
The IUPAC name of 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one (CID 167255382) is 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one.
What is the SMILES notation for 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one?
The canonical SMILES for 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one is CC1=CC2OCCC2C=C1Nc1ncc2c(n1)n(C13CC4CC(CC(O)(C4)C1)C3)c(=O)n2C.
What is the InChIKey of 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one?
The InChIKey is VJJLZMMJEYPPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-14-5-20-17(3-4-33-20)7-18(14)27-22-26-12-19-21(28-22)30(23(31)29(19)2)24-8-15-6-16(9-24)11-25(32,10-15)13-24/h5,7,12,15-17,20,32H,3-4,6,8-11,13H2,1-2H3,(H,26,27,28).
What are the key properties of 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one?
9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one has a molecular weight of 449.56 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one is sourced from PubChem (CID 167255382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).