8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

C18H24N5O3+ — CID 78354219

IUPAC8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(C[N+]2=C(NCCCO)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C18H23N5O3/c1-12-5-7-13(8-6-12)11-23-14-15(20-17(23)19-9-4-10-24)21(2)18(26)22(3)16(14)25/h5-8,14,24H,4,9-11H2,1-3H3/p+1
InChIKeyHMMIIEDOOKQPNK-UHFFFAOYSA-O
MW358.42 g/mol
LogP0.14
Rot. Bonds5

About 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78354219) has the molecular formula C18H24N5O3+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID78354219
Molecular FormulaC18H24N5O3+
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(C[N+]2=C(NCCCO)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C18H23N5O3/c1-12-5-7-13(8-6-12)11-23-14-15(20-17(23)19-9-4-10-24)21(2)18(26)22(3)16(14)25/h5-8,14,24H,4,9-11H2,1-3H3/p+1
InChIKeyHMMIIEDOOKQPNK-UHFFFAOYSA-O
XLogP0.14
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
CID 78333660
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587
7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 156589643
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 78354219) is 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is Cc1ccc(C[N+]2=C(NCCCO)N=C3C2C(=O)N(C)C(=O)N3C)cc1.
What is the InChIKey of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is HMMIIEDOOKQPNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O3/c1-12-5-7-13(8-6-12)11-23-14-15(20-17(23)19-9-4-10-24)21(2)18(26)22(3)16(14)25/h5-8,14,24H,4,9-11H2,1-3H3/p+1.
What are the key properties of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 358.42 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78354219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).