8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane

C12H15N5O2 — CID 756696

IUPAC8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESc1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1
InChIInChI=1S/C12H15N5O2/c1-3-17(4-2-12(1)18-5-6-19-12)11-9-10(14-7-13-9)15-8-16-11/h7-8H,1-6H2,(H,13,14,15,16)
InChIKeyIGRHDVSKXGDLBK-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.70
Rot. Bonds1

About 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 756696) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID756696
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESc1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1
InChIInChI=1S/C12H15N5O2/c1-3-17(4-2-12(1)18-5-6-19-12)11-9-10(14-7-13-9)15-8-16-11/h7-8H,1-6H2,(H,13,14,15,16)
InChIKeyIGRHDVSKXGDLBK-UHFFFAOYSA-N
XLogP0.70
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 756696) is 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane is c1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1.
What is the InChIKey of 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is IGRHDVSKXGDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-17(4-2-12(1)18-5-6-19-12)11-9-10(14-7-13-9)15-8-16-11/h7-8H,1-6H2,(H,13,14,15,16).
What are the key properties of 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 261.28 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7H-purin-6-yl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 756696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).