2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one

C8H14N4O2 — CID 163708592

IUPAC2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one
SMILESCN1C=NC2C1C(=O)N(C)C(O)N2C
InChIInChI=1S/C8H14N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6,8,14H,1-3H3
InChIKeyKHFOSANXRNWSQZ-UHFFFAOYSA-N
MW198.23 g/mol
LogP-1.67
Rot. Bonds

About 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one

2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one (PubChem CID 163708592) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one.

Molecular Properties

Compound Name2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one
PubChem CID163708592
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one
SMILESCN1C=NC2C1C(=O)N(C)C(O)N2C
InChIInChI=1S/C8H14N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6,8,14H,1-3H3
InChIKeyKHFOSANXRNWSQZ-UHFFFAOYSA-N
XLogP-1.67
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
1,3-Dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 129289588
7-(Iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 129289619
1,3-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 141881480
Ethane;7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 145541339
1,3,7-Tri(propan-2-yl)-4,5-dihydropurine-2,6-dione
CID 149503212
4-(dimethylamino)-1,3,7-trimethyl-5H-purine-2,6-dione
CID 150948037

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one?
The IUPAC name of 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one (CID 163708592) is 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one.
What is the SMILES notation for 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one?
The canonical SMILES for 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one is CN1C=NC2C1C(=O)N(C)C(O)N2C.
What is the InChIKey of 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one?
The InChIKey is KHFOSANXRNWSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6,8,14H,1-3H3.
What are the key properties of 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one?
2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one has a molecular weight of 198.23 g/mol, XLogP of -1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one is sourced from PubChem (CID 163708592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).