methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate

C38H48N12O4 — CID 160871672

IUPACmethyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
SMILESCCCCNc1nc(N)c2ncn(Cc3cccc(CC(=O)OC)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/2C19H24N6O2/c2*1-3-4-8-21-19-23-17(20)16-18(24-19)25(12-22-16)11-14-7-5-6-13(9-14)10-15(26)27-2/h2*5-7,9,12H,3-4,8,10-11H2,1-2H3,(H3,20,21,23,24)
InChIKeySLVMJRGIFILLDK-UHFFFAOYSA-N
MW736.88 g/mol
LogP4.77
Rot. Bonds16

About methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate

methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate (PubChem CID 160871672) has the molecular formula C38H48N12O4 and a molecular weight of 736.88 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
PubChem CID160871672
Molecular FormulaC38H48N12O4
Molecular Weight736.88 g/mol
Exact Mass736.39
IUPAC Namemethyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
SMILESCCCCNc1nc(N)c2ncn(Cc3cccc(CC(=O)OC)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/2C19H24N6O2/c2*1-3-4-8-21-19-23-17(20)16-18(24-19)25(12-22-16)11-14-7-5-6-13(9-14)10-15(26)27-2/h2*5-7,9,12H,3-4,8,10-11H2,1-2H3,(H3,20,21,23,24)
InChIKeySLVMJRGIFILLDK-UHFFFAOYSA-N
XLogP4.77
TPSA215.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium
CID 71133718
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate
CID 160822756
methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158739
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158679
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
CID 138700928
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
CID 23158671
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate (CID 160871672) is methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate is CCCCNc1nc(N)c2ncn(Cc3cccc(CC(=O)OC)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate?
The InChIKey is SLVMJRGIFILLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24N6O2/c2*1-3-4-8-21-19-23-17(20)16-18(24-19)25(12-22-16)11-14-7-5-6-13(9-14)10-15(26)27-2/h2*5-7,9,12H,3-4,8,10-11H2,1-2H3,(H3,20,21,23,24).
What are the key properties of methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate?
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate has a molecular weight of 736.88 g/mol, XLogP of 4.77, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 160871672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).