4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol

C18H23N5O3 — CID 71055878

IUPAC4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol
SMILESCCCCn1c(Cc2cc(OC)c(O)c(OC)c2)nc2c(N)ncnc21
InChIInChI=1S/C18H23N5O3/c1-4-5-6-23-14(22-15-17(19)20-10-21-18(15)23)9-11-7-12(25-2)16(24)13(8-11)26-3/h7-8,10,24H,4-6,9H2,1-3H3,(H2,19,20,21)
InChIKeyYCYSMURNMUZNKD-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.52
Rot. Bonds7

About 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol

4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol (PubChem CID 71055878) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol
PubChem CID71055878
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol
SMILESCCCCn1c(Cc2cc(OC)c(O)c(OC)c2)nc2c(N)ncnc21
InChIInChI=1S/C18H23N5O3/c1-4-5-6-23-14(22-15-17(19)20-10-21-18(15)23)9-11-7-12(25-2)16(24)13(8-11)26-3/h7-8,10,24H,4-6,9H2,1-3H3,(H2,19,20,21)
InChIKeyYCYSMURNMUZNKD-UHFFFAOYSA-N
XLogP2.52
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol (CID 71055878) is 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol is CCCCn1c(Cc2cc(OC)c(O)c(OC)c2)nc2c(N)ncnc21.
What is the InChIKey of 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol?
The InChIKey is YCYSMURNMUZNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-5-6-23-14(22-15-17(19)20-10-21-18(15)23)9-11-7-12(25-2)16(24)13(8-11)26-3/h7-8,10,24H,4-6,9H2,1-3H3,(H2,19,20,21).
What are the key properties of 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol?
4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol has a molecular weight of 357.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 71055878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).