7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C15H26N5O4+ — CID 75608951

IUPAC7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CNC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H26N5O4/c1-9(2)16-6-10(21)7-20-11(8-24-5)17-13-12(20)14(22)19(4)15(23)18(13)3/h9-10,12,16,21H,6-8H2,1-5H3/q+1
InChIKeyBNLKDHMPEGBEKW-UHFFFAOYSA-N
MW340.40 g/mol
LogP-1.29
Rot. Bonds7

About 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608951) has the molecular formula C15H26N5O4+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608951
Molecular FormulaC15H26N5O4+
Molecular Weight340.40 g/mol
Exact Mass340.20
IUPAC Name7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CNC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H26N5O4/c1-9(2)16-6-10(21)7-20-11(8-24-5)17-13-12(20)14(22)19(4)15(23)18(13)3/h9-10,12,16,21H,6-8H2,1-5H3/q+1
InChIKeyBNLKDHMPEGBEKW-UHFFFAOYSA-N
XLogP-1.29
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269380
1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
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
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
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

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608951) is 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC1=[N+](CC(O)CNC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is BNLKDHMPEGBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N5O4/c1-9(2)16-6-10(21)7-20-11(8-24-5)17-13-12(20)14(22)19(4)15(23)18(13)3/h9-10,12,16,21H,6-8H2,1-5H3/q+1.
What are the key properties of 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 340.40 g/mol, XLogP of -1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).