7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione

C14H24N5O4+ — CID 78209605

IUPAC7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione
SMILESCN(C)CCCN1C(=O)C2C(=[N+]=CN2CC(O)CO)N(C)C1=O
InChIInChI=1S/C14H24N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-11,20-21H,4-8H2,1-3H3/q+1
InChIKeySJCIIPGYHHWTKD-UHFFFAOYSA-N
MW326.38 g/mol
LogP-2.64
Rot. Bonds7

About 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione

7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione (PubChem CID 78209605) has the molecular formula C14H24N5O4+ and a molecular weight of 326.38 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione
PubChem CID78209605
Molecular FormulaC14H24N5O4+
Molecular Weight326.38 g/mol
Exact Mass326.18
IUPAC Name7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione
SMILESCN(C)CCCN1C(=O)C2C(=[N+]=CN2CC(O)CO)N(C)C1=O
InChIInChI=1S/C14H24N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-11,20-21H,4-8H2,1-3H3/q+1
InChIKeySJCIIPGYHHWTKD-UHFFFAOYSA-N
XLogP-2.64
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione (CID 78209605) is 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione is CN(C)CCCN1C(=O)C2C(=[N+]=CN2CC(O)CO)N(C)C1=O.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione?
The InChIKey is SJCIIPGYHHWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-11,20-21H,4-8H2,1-3H3/q+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione has a molecular weight of 326.38 g/mol, XLogP of -2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 78209605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).