7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione

C12H21N5O4 — CID 73327274

IUPAC7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
SMILESCC(C)NC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)CO
InChIInChI=1S/C12H21N5O4/c1-6(2)13-11-14-9-8(17(11)4-7(19)5-18)10(20)15-12(21)16(9)3/h6-9,18-19H,4-5H2,1-3H3,(H,13,14)(H,15,20,21)
InChIKeyZGBUGELQVCXXFF-UHFFFAOYSA-N
MW299.33 g/mol
LogP-2.11
Rot. Bonds4

About 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione

7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione (PubChem CID 73327274) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
PubChem CID73327274
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
SMILESCC(C)NC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)CO
InChIInChI=1S/C12H21N5O4/c1-6(2)13-11-14-9-8(17(11)4-7(19)5-18)10(20)15-12(21)16(9)3/h6-9,18-19H,4-5H2,1-3H3,(H,13,14)(H,15,20,21)
InChIKeyZGBUGELQVCXXFF-UHFFFAOYSA-N
XLogP-2.11
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
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
9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
CID 58636311
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 136454561
(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
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide
CID 53237795
7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
CID 73255469
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
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

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione (CID 73327274) is 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione is CC(C)NC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)CO.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
The InChIKey is ZGBUGELQVCXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-6(2)13-11-14-9-8(17(11)4-7(19)5-18)10(20)15-12(21)16(9)3/h6-9,18-19H,4-5H2,1-3H3,(H,13,14)(H,15,20,21).
What are the key properties of 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione has a molecular weight of 299.33 g/mol, XLogP of -2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).