7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C17H28N5O4+ — CID 75608978

IUPAC7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CO)=[N+]2CC(O)CNC2CCCCC2)N(C)C1=O
InChIInChI=1S/C17H28N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(13(10-23)19-15)9-12(24)8-18-11-6-4-3-5-7-11/h11-12,14,18,23-24H,3-10H2,1-2H3/q+1
InChIKeyZGUUZFQPHSWMKN-UHFFFAOYSA-N
MW366.44 g/mol
LogP-1.02
Rot. Bonds6

About 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608978) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608978
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CO)=[N+]2CC(O)CNC2CCCCC2)N(C)C1=O
InChIInChI=1S/C17H28N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(13(10-23)19-15)9-12(24)8-18-11-6-4-3-5-7-11/h11-12,14,18,23-24H,3-10H2,1-2H3/q+1
InChIKeyZGUUZFQPHSWMKN-UHFFFAOYSA-N
XLogP-1.02
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
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
2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74572449
7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74609679
2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74688301
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 74806807
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608942
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608943
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608948

Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608978) is 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CO)=[N+]2CC(O)CNC2CCCCC2)N(C)C1=O.
What is the InChIKey of 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is ZGUUZFQPHSWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(13(10-23)19-15)9-12(24)8-18-11-6-4-3-5-7-11/h11-12,14,18,23-24H,3-10H2,1-2H3/q+1.
What are the key properties of 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 366.44 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).