7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C14H24N5O3+ — CID 74472133

IUPAC7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN(CC)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H24N5O3/c1-5-18(6-2)7-10(20)8-19-9-15-12-11(19)13(21)17(4)14(22)16(12)3/h9-11,20H,5-8H2,1-4H3/q+1
InChIKeyXWWGSNAKHHOPKD-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.97
Rot. Bonds6

About 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74472133) has the molecular formula C14H24N5O3+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74472133
Molecular FormulaC14H24N5O3+
Molecular Weight310.38 g/mol
Exact Mass310.19
IUPAC Name7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN(CC)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H24N5O3/c1-5-18(6-2)7-10(20)8-19-9-15-12-11(19)13(21)17(4)14(22)16(12)3/h9-11,20H,5-8H2,1-4H3/q+1
InChIKeyXWWGSNAKHHOPKD-UHFFFAOYSA-N
XLogP-0.97
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966427
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966430
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966433
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966436
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868

Frequently Asked Questions

What is the IUPAC name of 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74472133) is 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCN(CC)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is XWWGSNAKHHOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O3/c1-5-18(6-2)7-10(20)8-19-9-15-12-11(19)13(21)17(4)14(22)16(12)3/h9-11,20H,5-8H2,1-4H3/q+1.
What are the key properties of 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 310.38 g/mol, XLogP of -0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74472133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).