7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H26N5O5+ — CID 78346818

IUPAC7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCCCO)=[N+]2CC(O)COc2ccccc2)N(C)C1=O
InChIInChI=1S/C19H25N5O5/c1-22-16-15(17(27)23(2)19(22)28)24(18(21-16)20-9-6-10-25)11-13(26)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,15,25-26H,6,9-12H2,1-2H3/p+1
InChIKeyAGUVLUNIFNLNLF-UHFFFAOYSA-O
MW404.45 g/mol
LogP-0.93
Rot. Bonds8

About 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78346818) has the molecular formula C19H26N5O5+ and a molecular weight of 404.45 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78346818
Molecular FormulaC19H26N5O5+
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCCCO)=[N+]2CC(O)COc2ccccc2)N(C)C1=O
InChIInChI=1S/C19H25N5O5/c1-22-16-15(17(27)23(2)19(22)28)24(18(21-16)20-9-6-10-25)11-13(26)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,15,25-26H,6,9-12H2,1-2H3/p+1
InChIKeyAGUVLUNIFNLNLF-UHFFFAOYSA-O
XLogP-0.93
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73453182
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73338434
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78346818) is 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(NCCCO)=[N+]2CC(O)COc2ccccc2)N(C)C1=O.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is AGUVLUNIFNLNLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N5O5/c1-22-16-15(17(27)23(2)19(22)28)24(18(21-16)20-9-6-10-25)11-13(26)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,15,25-26H,6,9-12H2,1-2H3/p+1.
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 404.45 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78346818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).