1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione

C25H27F3N5O4+ — CID 144707335

IUPAC1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione
SMILESCc1ccc(C[n+]2c(Cc3cccc(OC(F)(F)F)c3)[nH]c3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C25H26F3N5O4/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3/p+1
InChIKeyXGEIIAHGTPCQCY-UHFFFAOYSA-O
MW518.52 g/mol
LogP2.33
Rot. Bonds8

About 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione

1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione (PubChem CID 144707335) has the molecular formula C25H27F3N5O4+ and a molecular weight of 518.52 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione
PubChem CID144707335
Molecular FormulaC25H27F3N5O4+
Molecular Weight518.52 g/mol
Exact Mass518.20
IUPAC Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione
SMILESCc1ccc(C[n+]2c(Cc3cccc(OC(F)(F)F)c3)[nH]c3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C25H26F3N5O4/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3/p+1
InChIKeyXGEIIAHGTPCQCY-UHFFFAOYSA-O
XLogP2.33
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione (CID 144707335) is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione is Cc1ccc(C[n+]2c(Cc3cccc(OC(F)(F)F)c3)[nH]c3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.
What is the InChIKey of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione?
The InChIKey is XGEIIAHGTPCQCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F3N5O4/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3/p+1.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione?
1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione has a molecular weight of 518.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 144707335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).