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

C12H21N5O3 — CID 73327267

IUPAC7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
SMILESCC(O)CN1C(NC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H21N5O3/c1-6(2)13-11-14-9-8(17(11)5-7(3)18)10(19)15-12(20)16(9)4/h6-9,18H,5H2,1-4H3,(H,13,14)(H,15,19,20)
InChIKeyQNAJOSPTGJFBLY-UHFFFAOYSA-N
MW283.33 g/mol
LogP-1.09
Rot. Bonds3

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

7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione (PubChem CID 73327267) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
PubChem CID73327267
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
SMILESCC(O)CN1C(NC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H21N5O3/c1-6(2)13-11-14-9-8(17(11)5-7(3)18)10(19)15-12(20)16(9)4/h6-9,18H,5H2,1-4H3,(H,13,14)(H,15,19,20)
InChIKeyQNAJOSPTGJFBLY-UHFFFAOYSA-N
XLogP-1.09
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione (CID 73327267) is 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione is CC(O)CN1C(NC(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
The InChIKey is QNAJOSPTGJFBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-6(2)13-11-14-9-8(17(11)5-7(3)18)10(19)15-12(20)16(9)4/h6-9,18H,5H2,1-4H3,(H,13,14)(H,15,19,20).
What are the key properties of 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione?
7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione has a molecular weight of 283.33 g/mol, XLogP of -1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).