ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate

C18H21N5O6S — CID 174478542

IUPACethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
SMILESCCOC(=O)CCCOS(=O)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H21N5O6S/c1-2-28-13(24)9-6-10-29-30(26,27)17-21-15(19)14-16(22-17)23(18(25)20-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,25)(H2,19,21,22)
InChIKeyXKNZBNPJHYAMDE-UHFFFAOYSA-N
MW435.46 g/mol
LogP0.80
Rot. Bonds9

About ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate

ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate (PubChem CID 174478542) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
PubChem CID174478542
Molecular FormulaC18H21N5O6S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Nameethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
SMILESCCOC(=O)CCCOS(=O)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H21N5O6S/c1-2-28-13(24)9-6-10-29-30(26,27)17-21-15(19)14-16(22-17)23(18(25)20-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,25)(H2,19,21,22)
InChIKeyXKNZBNPJHYAMDE-UHFFFAOYSA-N
XLogP0.80
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
CID 175036793
4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
CID 122683491
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
CID 172865035
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate?
The IUPAC name of ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate (CID 174478542) is ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate.
What is the SMILES notation for ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate?
The canonical SMILES for ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate is CCOC(=O)CCCOS(=O)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate?
The InChIKey is XKNZBNPJHYAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6S/c1-2-28-13(24)9-6-10-29-30(26,27)17-21-15(19)14-16(22-17)23(18(25)20-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,20,25)(H2,19,21,22).
What are the key properties of ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate?
ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate has a molecular weight of 435.46 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate is sourced from PubChem (CID 174478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).