6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate

C25H32F3N5O5 — CID 87980290

IUPAC6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2c(n(C)c1=O)N(CN(C)C(=O)C(F)(F)F)CN2Cc1ccccc1
InChIInChI=1S/C25H32F3N5O5/c1-17(38-18(2)34)10-8-9-13-33-22(35)20-21(30(4)24(33)37)32(15-29(3)23(36)25(26,27)28)16-31(20)14-19-11-6-5-7-12-19/h5-7,11-12,17H,8-10,13-16H2,1-4H3
InChIKeyQDIRCTAWUZAOJS-UHFFFAOYSA-N
MW539.56 g/mol
LogP2.43
Rot. Bonds10

About 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate

6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate (PubChem CID 87980290) has the molecular formula C25H32F3N5O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate.

Molecular Properties

Compound Name6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate
PubChem CID87980290
Molecular FormulaC25H32F3N5O5
Molecular Weight539.56 g/mol
Exact Mass539.24
IUPAC Name6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2c(n(C)c1=O)N(CN(C)C(=O)C(F)(F)F)CN2Cc1ccccc1
InChIInChI=1S/C25H32F3N5O5/c1-17(38-18(2)34)10-8-9-13-33-22(35)20-21(30(4)24(33)37)32(15-29(3)23(36)25(26,27)28)16-31(20)14-19-11-6-5-7-12-19/h5-7,11-12,17H,8-10,13-16H2,1-4H3
InChIKeyQDIRCTAWUZAOJS-UHFFFAOYSA-N
XLogP2.43
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate?
The IUPAC name of 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate (CID 87980290) is 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate.
What is the SMILES notation for 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate?
The canonical SMILES for 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate is CC(=O)OC(C)CCCCn1c(=O)c2c(n(C)c1=O)N(CN(C)C(=O)C(F)(F)F)CN2Cc1ccccc1.
What is the InChIKey of 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate?
The InChIKey is QDIRCTAWUZAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O5/c1-17(38-18(2)34)10-8-9-13-33-22(35)20-21(30(4)24(33)37)32(15-29(3)23(36)25(26,27)28)16-31(20)14-19-11-6-5-7-12-19/h5-7,11-12,17H,8-10,13-16H2,1-4H3.
What are the key properties of 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate?
6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate has a molecular weight of 539.56 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-benzyl-3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxo-8H-purin-1-yl]hexan-2-yl acetate is sourced from PubChem (CID 87980290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).