7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane

C18H27N5O2 — CID 86764044

IUPAC7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
SMILESCOCCn1cnc2c(N3CCC4(COC4)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C18H27N5O2/c1-17(2,3)16-20-14(22-6-5-18(9-22)10-25-11-18)13-15(21-16)23(12-19-13)7-8-24-4/h12H,5-11H2,1-4H3
InChIKeyAYNHXJSSEVMAIE-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.00
Rot. Bonds4

About 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane

7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane (PubChem CID 86764044) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
PubChem CID86764044
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
SMILESCOCCn1cnc2c(N3CCC4(COC4)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C18H27N5O2/c1-17(2,3)16-20-14(22-6-5-18(9-22)10-25-11-18)13-15(21-16)23(12-19-13)7-8-24-4/h12H,5-11H2,1-4H3
InChIKeyAYNHXJSSEVMAIE-UHFFFAOYSA-N
XLogP2.00
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
The IUPAC name of 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane (CID 86764044) is 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane is COCCn1cnc2c(N3CCC4(COC4)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
The InChIKey is AYNHXJSSEVMAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-17(2,3)16-20-14(22-6-5-18(9-22)10-25-11-18)13-15(21-16)23(12-19-13)7-8-24-4/h12H,5-11H2,1-4H3.
What are the key properties of 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane has a molecular weight of 345.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-tert-butyl-9-(2-methoxyethyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 86764044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).