7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

C14H22N5O4+ — CID 78201785

IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCC3)N2CC(O)CO)N(C)C1=O
InChIInChI=1S/C14H22N5O4/c1-16-11-10(12(22)17(2)14(16)23)19(7-9(21)8-20)13(15-11)18-5-3-4-6-18/h9-10,20-21H,3-8H2,1-2H3/q+1
InChIKeyKIBQWDHJVWCRKT-UHFFFAOYSA-N
MW324.36 g/mol
LogP-1.89
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 78201785) has the molecular formula C14H22N5O4+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID78201785
Molecular FormulaC14H22N5O4+
Molecular Weight324.36 g/mol
Exact Mass324.17
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCC3)N2CC(O)CO)N(C)C1=O
InChIInChI=1S/C14H22N5O4/c1-16-11-10(12(22)17(2)14(16)23)19(7-9(21)8-20)13(15-11)18-5-3-4-6-18/h9-10,20-21H,3-8H2,1-2H3/q+1
InChIKeyKIBQWDHJVWCRKT-UHFFFAOYSA-N
XLogP-1.89
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74581004
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688310
2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid
CID 74776540
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 74806807
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 78201785) is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is CN1C(=O)C2C(=NC(=[N+]3CCCC3)N2CC(O)CO)N(C)C1=O.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is KIBQWDHJVWCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O4/c1-16-11-10(12(22)17(2)14(16)23)19(7-9(21)8-20)13(15-11)18-5-3-4-6-18/h9-10,20-21H,3-8H2,1-2H3/q+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 324.36 g/mol, XLogP of -1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 78201785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).