7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C14H22N5O3+ — CID 78174372

IUPAC7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC(O)CN2CCCC2)N(C)C1=O
InChIInChI=1S/C14H22N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-11,20H,3-8H2,1-2H3/q+1
InChIKeyCJBCBFAEMFTFDZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP-1.21
Rot. Bonds4

About 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78174372) has the molecular formula C14H22N5O3+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78174372
Molecular FormulaC14H22N5O3+
Molecular Weight308.36 g/mol
Exact Mass308.17
IUPAC Name7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC(O)CN2CCCC2)N(C)C1=O
InChIInChI=1S/C14H22N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-11,20H,3-8H2,1-2H3/q+1
InChIKeyCJBCBFAEMFTFDZ-UHFFFAOYSA-N
XLogP-1.21
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.21
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
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
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
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-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688459

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78174372) is 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CC(O)CN2CCCC2)N(C)C1=O.
What is the InChIKey of 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is CJBCBFAEMFTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-11,20H,3-8H2,1-2H3/q+1.
What are the key properties of 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 308.36 g/mol, XLogP of -1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78174372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).