7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

C13H21N5O4 — CID 78204195

IUPAC7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCC1)N2CC(O)CO
InChIInChI=1S/C13H21N5O4/c1-16-10-9(11(21)15-13(16)22)18(6-8(20)7-19)12(14-10)17-4-2-3-5-17/h8-10,19-20H,2-7H2,1H3,(H,15,21,22)
InChIKeyDPHXNXZJAPYSMY-UHFFFAOYSA-N
MW311.34 g/mol
LogP-2.02
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78204195) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78204195
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCC1)N2CC(O)CO
InChIInChI=1S/C13H21N5O4/c1-16-10-9(11(21)15-13(16)22)18(6-8(20)7-19)12(14-10)17-4-2-3-5-17/h8-10,19-20H,2-7H2,1H3,(H,15,21,22)
InChIKeyDPHXNXZJAPYSMY-UHFFFAOYSA-N
XLogP-2.02
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
CID 73255469
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
7-(2,3-Dihydroxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327768
8-(Butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327836
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
7-(2-Hydroxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688363

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78204195) is 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCCC1)N2CC(O)CO.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is DPHXNXZJAPYSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-16-10-9(11(21)15-13(16)22)18(6-8(20)7-19)12(14-10)17-4-2-3-5-17/h8-10,19-20H,2-7H2,1H3,(H,15,21,22).
What are the key properties of 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 311.34 g/mol, XLogP of -2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78204195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).