8,8-di(propan-2-yl)-3H-purine-2,6-dione

Name: 8,8-di(propan-2-yl)-3H-purine-2,6-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₆N₄O₂ — CID 151167257

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC8,8-di(propan-2-yl)-3H-purine-2,6-dione

SMILESCC(C)C1(C(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1

InChIInChI=1S/C11H16N4O2/c1-5(2)11(6(3)4)14-7-8(15-11)12-10(17)13-9(7)16/h5-6H,1-4H3,(H2,12,13,15,16,17)

InChIKeyNBNGIIOKULMSIH-UHFFFAOYSA-N

MW236.27 g/mol

LogP-0.68

Rot. Bonds2

About 8,8-di(propan-2-yl)-3H-purine-2,6-dione

8,8-di(propan-2-yl)-3H-purine-2,6-dione (PubChem CID 151167257) has the molecular formula C₁₁H₁₆N₄O₂ and a molecular weight of 236.27 g/mol. Its IUPAC name is 8,8-di(propan-2-yl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name	8,8-di(propan-2-yl)-3H-purine-2,6-dione
PubChem CID	151167257
Molecular Formula	C₁₁H₁₆N₄O₂
Molecular Weight	236.27 g/mol
Exact Mass	236.13
IUPAC Name	8,8-di(propan-2-yl)-3H-purine-2,6-dione
SMILES	CC(C)C1(C(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChI	InChI=1S/C11H16N4O2/c1-5(2)11(6(3)4)14-7-8(15-11)12-10(17)13-9(7)16/h5-6H,1-4H3,(H2,12,13,15,16,17)
InChIKey	NBNGIIOKULMSIH-UHFFFAOYSA-N
XLogP	-0.68
TPSA	90.44 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.27
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8,8-di(propan-2-yl)-3H-purine-2,6-dione?

The IUPAC name of 8,8-di(propan-2-yl)-3H-purine-2,6-dione (CID 151167257) is 8,8-di(propan-2-yl)-3H-purine-2,6-dione.

What is the SMILES notation for 8,8-di(propan-2-yl)-3H-purine-2,6-dione?

The canonical SMILES for 8,8-di(propan-2-yl)-3H-purine-2,6-dione is CC(C)C1(C(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1.

What is the InChIKey of 8,8-di(propan-2-yl)-3H-purine-2,6-dione?

The InChIKey is NBNGIIOKULMSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-5(2)11(6(3)4)14-7-8(15-11)12-10(17)13-9(7)16/h5-6H,1-4H3,(H2,12,13,15,16,17).

What are the key properties of 8,8-di(propan-2-yl)-3H-purine-2,6-dione?

8,8-di(propan-2-yl)-3H-purine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-di(propan-2-yl)-3H-purine-2,6-dione is sourced from PubChem (CID 151167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 151167257 — identifiers, structure, computed properties (public domain)

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