8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione

C12H18N4O3 — CID 20704989

IUPAC8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CC(C)(C)CO)nc2n(C)c1=O
InChIInChI=1S/C12H18N4O3/c1-12(2,6-17)5-7-13-8-9(14-7)15(3)11(19)16(4)10(8)18/h17H,5-6H2,1-4H3,(H,13,14)
InChIKeyIWFULGQILLUSMC-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.48
Rot. Bonds3

About 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 20704989) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID20704989
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CC(C)(C)CO)nc2n(C)c1=O
InChIInChI=1S/C12H18N4O3/c1-12(2,6-17)5-7-13-8-9(14-7)15(3)11(19)16(4)10(8)18/h17H,5-6H2,1-4H3,(H,13,14)
InChIKeyIWFULGQILLUSMC-UHFFFAOYSA-N
XLogP-0.48
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 91949737
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide
CID 20704997
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 88738024
1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 20704989) is 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(CC(C)(C)CO)nc2n(C)c1=O.
What is the InChIKey of 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is IWFULGQILLUSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,6-17)5-7-13-8-9(14-7)15(3)11(19)16(4)10(8)18/h17H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 266.30 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 20704989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).