7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione

C15H27N5O4 — CID 137257953

IUPAC7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)CO
InChIInChI=1S/C15H27N5O4/c1-3-4-5-6-7-16-14-17-12-11(20(14)8-10(22)9-21)13(23)18-15(24)19(12)2/h10-12,21-22H,3-9H2,1-2H3,(H,16,17)(H,18,23,24)
InChIKeyCHPNUXRKGNLZAF-UHFFFAOYSA-N
MW341.41 g/mol
LogP-0.94
Rot. Bonds8

About 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione

7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 137257953) has the molecular formula C15H27N5O4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID137257953
Molecular FormulaC15H27N5O4
Molecular Weight341.41 g/mol
Exact Mass341.21
IUPAC Name7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCCCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)CO
InChIInChI=1S/C15H27N5O4/c1-3-4-5-6-7-16-14-17-12-11(20(14)8-10(22)9-21)13(23)18-15(24)19(12)2/h10-12,21-22H,3-9H2,1-2H3,(H,16,17)(H,18,23,24)
InChIKeyCHPNUXRKGNLZAF-UHFFFAOYSA-N
XLogP-0.94
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one
CID 155902444
2-[(5R)-5-hydroxyhexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9944484
3-[(5R)-5-hydroxyhexyl]-1-methyl-5,7,8,9a-tetrahydro-4aH-purino[9,8-a]imidazole-2,4-dione
CID 9966414
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 9967007
3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 10268122
7-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
CID 73255469
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
7-(2,3-Dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78204195
7-(2,3-Dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78209610

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 137257953) is 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CCCCCC/N=C1\NC2C(C(=O)NC(=O)N2C)N1CC(O)CO.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is CHPNUXRKGNLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O4/c1-3-4-5-6-7-16-14-17-12-11(20(14)8-10(22)9-21)13(23)18-15(24)19(12)2/h10-12,21-22H,3-9H2,1-2H3,(H,16,17)(H,18,23,24).
What are the key properties of 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 341.41 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-8-hexylimino-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 137257953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).