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

C15H27ClN5O4+ — CID 75608950

IUPAC7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CNC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C15H26N5O4.ClH/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;1H/q+1;
InChIKeyVWIPYDPVKYOUNT-UHFFFAOYSA-N
MW376.87 g/mol
LogP-0.87
Rot. Bonds7

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

7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (PubChem CID 75608950) has the molecular formula C15H27ClN5O4+ and a molecular weight of 376.87 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;hydrochloride.

Molecular Properties

Compound Name7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
PubChem CID75608950
Molecular FormulaC15H27ClN5O4+
Molecular Weight376.87 g/mol
Exact Mass376.17
IUPAC Name7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CNC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C15H26N5O4.ClH/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;1H/q+1;
InChIKeyVWIPYDPVKYOUNT-UHFFFAOYSA-N
XLogP-0.87
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 5-0.87
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

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-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
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
8-(Butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327836

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;hydrochloride?
The IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (CID 75608950) is 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride.
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;hydrochloride?
The canonical SMILES for 7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride is COCC1=[N+](CC(O)CNC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl.
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;hydrochloride?
The InChIKey is VWIPYDPVKYOUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N5O4.ClH/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;1H/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;hydrochloride?
7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride has a molecular weight of 376.87 g/mol, XLogP of -0.87, 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;hydrochloride is sourced from PubChem (CID 75608950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).