1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

C15H25N6O3+ — CID 7000249

IUPAC1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCC[NH+]3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C15H24N6O3/c1-18-11-12(19(2)15(23)20(3)13(11)22)17-14(18)16-5-4-6-21-7-9-24-10-8-21/h4-10H2,1-3H3,(H,16,17)/p+1
InChIKeyGXUIFHCQIDTXRM-UHFFFAOYSA-O
MW337.40 g/mol
LogP-2.31
Rot. Bonds5

About 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione (PubChem CID 7000249) has the molecular formula C15H25N6O3+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
PubChem CID7000249
Molecular FormulaC15H25N6O3+
Molecular Weight337.40 g/mol
Exact Mass337.20
IUPAC Name1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCC[NH+]3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C15H24N6O3/c1-18-11-12(19(2)15(23)20(3)13(11)22)17-14(18)16-5-4-6-21-7-9-24-10-8-21/h4-10H2,1-3H3,(H,16,17)/p+1
InChIKeyGXUIFHCQIDTXRM-UHFFFAOYSA-O
XLogP-2.31
TPSA87.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-propylpurine-2,6-dione
CID 6972453
8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
CID 7006050
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7010770
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 663234
1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride
CID 110180450

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione (CID 7000249) is 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCC[NH+]3CCOCC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
The InChIKey is GXUIFHCQIDTXRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N6O3/c1-18-11-12(19(2)15(23)20(3)13(11)22)17-14(18)16-5-4-6-21-7-9-24-10-8-21/h4-10H2,1-3H3,(H,16,17)/p+1.
What are the key properties of 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione has a molecular weight of 337.40 g/mol, XLogP of -2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione is sourced from PubChem (CID 7000249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).