3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile

C12H16N5O3+ — CID 75609001

IUPAC3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile
SMILESCC(O)C1=[N+](CCC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H16N5O3/c1-7(18)9-14-10-8(17(9)6-4-5-13)11(19)16(3)12(20)15(10)2/h7-8,18H,4,6H2,1-3H3/q+1
InChIKeyXDKPBMBKNQDVSZ-UHFFFAOYSA-N
MW278.29 g/mol
LogP-1.00
Rot. Bonds3

About 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile

3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile (PubChem CID 75609001) has the molecular formula C12H16N5O3+ and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile
PubChem CID75609001
Molecular FormulaC12H16N5O3+
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile
SMILESCC(O)C1=[N+](CCC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H16N5O3/c1-7(18)9-14-10-8(17(9)6-4-5-13)11(19)16(3)12(20)15(10)2/h7-8,18H,4,6H2,1-3H3/q+1
InChIKeyXDKPBMBKNQDVSZ-UHFFFAOYSA-N
XLogP-1.00
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-1.00
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-(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
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile
CID 74204067
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74570656
7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74609679
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608951
7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608953

Frequently Asked Questions

What is the IUPAC name of 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile?
The IUPAC name of 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile (CID 75609001) is 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile.
What is the SMILES notation for 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile?
The canonical SMILES for 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile is CC(O)C1=[N+](CCC#N)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile?
The InChIKey is XDKPBMBKNQDVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O3/c1-7(18)9-14-10-8(17(9)6-4-5-13)11(19)16(3)12(20)15(10)2/h7-8,18H,4,6H2,1-3H3/q+1.
What are the key properties of 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile?
3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile has a molecular weight of 278.29 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile is sourced from PubChem (CID 75609001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).