7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

C9H14N4O4 — CID 78209610

IUPAC7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=CN2CC(O)CO
InChIInChI=1S/C9H14N4O4/c1-12-7-6(8(16)11-9(12)17)13(4-10-7)2-5(15)3-14/h4-7,14-15H,2-3H2,1H3,(H,11,16,17)
InChIKeyKFHKGDREPHJZLF-UHFFFAOYSA-N
MW242.24 g/mol
LogP-2.44
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78209610) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78209610
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=CN2CC(O)CO
InChIInChI=1S/C9H14N4O4/c1-12-7-6(8(16)11-9(12)17)13(4-10-7)2-5(15)3-14/h4-7,14-15H,2-3H2,1H3,(H,11,16,17)
InChIKeyKFHKGDREPHJZLF-UHFFFAOYSA-N
XLogP-2.44
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786088
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786090
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786092
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786094
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
CID 73255469
2-(3-Methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73257363
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78209610) is 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=CN2CC(O)CO.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is KFHKGDREPHJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-12-7-6(8(16)11-9(12)17)13(4-10-7)2-5(15)3-14/h4-7,14-15H,2-3H2,1H3,(H,11,16,17).
What are the key properties of 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 242.24 g/mol, XLogP of -2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78209610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).