7H-purin-6-yl 7H-purine-8-carboxylate

C11H6N8O2 — CID 70427194

IUPAC7H-purin-6-yl 7H-purine-8-carboxylate
SMILESO=C(Oc1ncnc2nc[nH]c12)c1nc2ncncc2[nH]1
InChIInChI=1S/C11H6N8O2/c20-11(9-18-5-1-12-2-14-7(5)19-9)21-10-6-8(15-3-13-6)16-4-17-10/h1-4H,(H,12,14,18,19)(H,13,15,16,17)
InChIKeyLSEJRXPVMPPUQO-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.24
Rot. Bonds2

About 7H-purin-6-yl 7H-purine-8-carboxylate

7H-purin-6-yl 7H-purine-8-carboxylate (PubChem CID 70427194) has the molecular formula C11H6N8O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 7H-purin-6-yl 7H-purine-8-carboxylate.

Molecular Properties

Compound Name7H-purin-6-yl 7H-purine-8-carboxylate
PubChem CID70427194
Molecular FormulaC11H6N8O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name7H-purin-6-yl 7H-purine-8-carboxylate
SMILESO=C(Oc1ncnc2nc[nH]c12)c1nc2ncncc2[nH]1
InChIInChI=1S/C11H6N8O2/c20-11(9-18-5-1-12-2-14-7(5)19-9)21-10-6-8(15-3-13-6)16-4-17-10/h1-4H,(H,12,14,18,19)(H,13,15,16,17)
InChIKeyLSEJRXPVMPPUQO-UHFFFAOYSA-N
XLogP0.24
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7H-purin-6-yl 7H-purine-8-carboxylate?
The IUPAC name of 7H-purin-6-yl 7H-purine-8-carboxylate (CID 70427194) is 7H-purin-6-yl 7H-purine-8-carboxylate.
What is the SMILES notation for 7H-purin-6-yl 7H-purine-8-carboxylate?
The canonical SMILES for 7H-purin-6-yl 7H-purine-8-carboxylate is O=C(Oc1ncnc2nc[nH]c12)c1nc2ncncc2[nH]1.
What is the InChIKey of 7H-purin-6-yl 7H-purine-8-carboxylate?
The InChIKey is LSEJRXPVMPPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N8O2/c20-11(9-18-5-1-12-2-14-7(5)19-9)21-10-6-8(15-3-13-6)16-4-17-10/h1-4H,(H,12,14,18,19)(H,13,15,16,17).
What are the key properties of 7H-purin-6-yl 7H-purine-8-carboxylate?
7H-purin-6-yl 7H-purine-8-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-6-yl 7H-purine-8-carboxylate is sourced from PubChem (CID 70427194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).