6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate

C14H20N4O5 — CID 22499053

IUPAC6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C14H20N4O5/c1-8(23-9(2)19)6-4-5-7-18-12(20)10-11(16-13(21)15-10)17(3)14(18)22/h8H,4-7H2,1-3H3,(H2,15,16,21)
InChIKeyKFIFQQINZSZWMW-UHFFFAOYSA-N
MW324.34 g/mol
LogP-0.16
Rot. Bonds6

About 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate

6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate (PubChem CID 22499053) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate.

Molecular Properties

Compound Name6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate
PubChem CID22499053
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C14H20N4O5/c1-8(23-9(2)19)6-4-5-7-18-12(20)10-11(16-13(21)15-10)17(3)14(18)22/h8H,4-7H2,1-3H3,(H2,15,16,21)
InChIKeyKFIFQQINZSZWMW-UHFFFAOYSA-N
XLogP-0.16
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate?
The IUPAC name of 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate (CID 22499053) is 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate.
What is the SMILES notation for 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate?
The canonical SMILES for 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate is CC(=O)OC(C)CCCCn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O.
What is the InChIKey of 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate?
The InChIKey is KFIFQQINZSZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-8(23-9(2)19)6-4-5-7-18-12(20)10-11(16-13(21)15-10)17(3)14(18)22/h8H,4-7H2,1-3H3,(H2,15,16,21).
What are the key properties of 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate?
6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate has a molecular weight of 324.34 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate is sourced from PubChem (CID 22499053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).