7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione

C8H12N4O4 — CID 73255469

IUPAC7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
SMILESO=C1NC(=O)C2C(N=CN2CC(O)CO)N1
InChIInChI=1S/C8H12N4O4/c13-2-4(14)1-12-3-9-6-5(12)7(15)11-8(16)10-6/h3-6,13-14H,1-2H2,(H2,10,11,15,16)
InChIKeyNRPLFGOTUPUFKI-UHFFFAOYSA-N
MW228.21 g/mol
LogP-2.78
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione

7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 73255469) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
PubChem CID73255469
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
SMILESO=C1NC(=O)C2C(N=CN2CC(O)CO)N1
InChIInChI=1S/C8H12N4O4/c13-2-4(14)1-12-3-9-6-5(12)7(15)11-8(16)10-6/h3-6,13-14H,1-2H2,(H2,10,11,15,16)
InChIKeyNRPLFGOTUPUFKI-UHFFFAOYSA-N
XLogP-2.78
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-2.78
H-Bond Donors ≤ 54
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
9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
CID 58636311
(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)-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
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione (CID 73255469) is 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione is O=C1NC(=O)C2C(N=CN2CC(O)CO)N1.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is NRPLFGOTUPUFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c13-2-4(14)1-12-3-9-6-5(12)7(15)11-8(16)10-6/h3-6,13-14H,1-2H2,(H2,10,11,15,16).
What are the key properties of 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione?
7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 228.21 g/mol, XLogP of -2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 73255469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).