tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate

C27H34N6O6S — CID 59581007

IUPACtert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C(=O)OC(C)(C)C)CC1)OCO2
InChIInChI=1S/C27H34N6O6S/c1-5-36-24(34)17-12-18-19(38-15-37-18)13-20(17)40-25-31-21-22(28)29-14-30-23(21)33(25)11-8-16-6-9-32(10-7-16)26(35)39-27(2,3)4/h12-14,16H,5-11,15H2,1-4H3,(H2,28,29,30)
InChIKeyKZVHJOBZDWBRSS-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate (PubChem CID 59581007) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
PubChem CID59581007
Molecular FormulaC27H34N6O6S
Molecular Weight570.67 g/mol
Exact Mass570.23
IUPAC Nametert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C(=O)OC(C)(C)C)CC1)OCO2
InChIInChI=1S/C27H34N6O6S/c1-5-36-24(34)17-12-18-19(38-15-37-18)13-20(17)40-25-31-21-22(28)29-14-30-23(21)33(25)11-8-16-6-9-32(10-7-16)26(35)39-27(2,3)4/h12-14,16H,5-11,15H2,1-4H3,(H2,28,29,30)
InChIKeyKZVHJOBZDWBRSS-UHFFFAOYSA-N
XLogP4.50
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate (CID 59581007) is tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate is CCOC(=O)c1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C(=O)OC(C)(C)C)CC1)OCO2.
What is the InChIKey of tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is KZVHJOBZDWBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-5-36-24(34)17-12-18-19(38-15-37-18)13-20(17)40-25-31-21-22(28)29-14-30-23(21)33(25)11-8-16-6-9-32(10-7-16)26(35)39-27(2,3)4/h12-14,16H,5-11,15H2,1-4H3,(H2,28,29,30).
What are the key properties of tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-amino-8-[(6-ethoxycarbonyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59581007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).