8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

C13H23N5O3 — CID 73327836

IUPAC8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCC(C)NC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)O
InChIInChI=1S/C13H23N5O3/c1-5-7(2)14-12-15-10-9(18(12)6-8(3)19)11(20)16-13(21)17(10)4/h7-10,19H,5-6H2,1-4H3,(H,14,15)(H,16,20,21)
InChIKeyJOQOWHCPSRHKPJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.70
Rot. Bonds4

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

8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73327836) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73327836
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCC(C)NC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)O
InChIInChI=1S/C13H23N5O3/c1-5-7(2)14-12-15-10-9(18(12)6-8(3)19)11(20)16-13(21)17(10)4/h7-10,19H,5-6H2,1-4H3,(H,14,15)(H,16,20,21)
InChIKeyJOQOWHCPSRHKPJ-UHFFFAOYSA-N
XLogP-0.70
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(2-hydroxypropyl)propanamide
CID 136477520
3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
CID 137418846
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427

Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 73327836) is 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is CCC(C)NC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)O.
What is the InChIKey of 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JOQOWHCPSRHKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-5-7(2)14-12-15-10-9(18(12)6-8(3)19)11(20)16-13(21)17(10)4/h7-10,19H,5-6H2,1-4H3,(H,14,15)(H,16,20,21).
What are the key properties of 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 297.36 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).