7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C13H22N5O4+ — CID 73185868

IUPAC7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN(CCO)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-10,19-20H,4-7H2,1-3H3/q+1
InChIKeyKVUBPMMJLSMNPF-UHFFFAOYSA-N
MW312.35 g/mol
LogP-2.38
Rot. Bonds6

About 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73185868) has the molecular formula C13H22N5O4+ and a molecular weight of 312.35 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73185868
Molecular FormulaC13H22N5O4+
Molecular Weight312.35 g/mol
Exact Mass312.17
IUPAC Name7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN(CCO)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-10,19-20H,4-7H2,1-3H3/q+1
InChIKeyKVUBPMMJLSMNPF-UHFFFAOYSA-N
XLogP-2.38
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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
7-(beta-Hydroxyethyl)theophylline
CID 73160569
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
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
(R)-Lisophylline; CT 1501R; Lisofylline; Lisophylline; ProTec
CID 73415422

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73185868) is 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN(CCO)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is KVUBPMMJLSMNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-10,19-20H,4-7H2,1-3H3/q+1.
What are the key properties of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 312.35 g/mol, XLogP of -2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73185868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).