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

C26H33N5O3 — CID 156571352

IUPAC9-[3-(hydroxymethyl)-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(CO)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C26H33N5O3/c1-15-5-21-18(3-4-34-21)7-19(15)28-23-27-12-20-22(29-23)31(24(33)30(20)2)26-10-16-6-17(11-26)9-25(8-16,13-26)14-32/h5,7,12,16-18,21,32H,3-4,6,8-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyJNEGUOYDUVHUHX-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.08
Rot. Bonds4

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

9-[3-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one (PubChem CID 156571352) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 9-[3-(hydroxymethyl)-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-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
PubChem CID156571352
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name9-[3-(hydroxymethyl)-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(CO)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C26H33N5O3/c1-15-5-21-18(3-4-34-21)7-19(15)28-23-27-12-20-22(29-23)31(24(33)30(20)2)26-10-16-6-17(11-26)9-25(8-16,13-26)14-32/h5,7,12,16-18,21,32H,3-4,6,8-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyJNEGUOYDUVHUHX-UHFFFAOYSA-N
XLogP3.08
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(hydroxymethyl)-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-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one (CID 156571352) is 9-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)(C4)C1)C3)c(=O)n2C.
What is the InChIKey of 9-[3-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one?
The InChIKey is JNEGUOYDUVHUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-15-5-21-18(3-4-34-21)7-19(15)28-23-27-12-20-22(29-23)31(24(33)30(20)2)26-10-16-6-17(11-26)9-25(8-16,13-26)14-32/h5,7,12,16-18,21,32H,3-4,6,8-11,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of 9-[3-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one?
9-[3-(hydroxymethyl)-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 463.58 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(hydroxymethyl)-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 156571352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).