5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide

C32H37N11O5 — CID 137384811

IUPAC5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(N)nc(NCCc4ccc5cc(-c6nc7c(c(=O)n(CC)c(=O)n7CC)n6C)oc5c4)nc32)O1
InChIInChI=1S/C32H37N11O5/c1-5-34-29(44)19-10-11-22(48-19)43-16-36-23-25(33)37-31(39-27(23)43)35-13-12-17-8-9-18-15-21(47-20(18)14-17)26-38-28-24(40(26)4)30(45)42(7-3)32(46)41(28)6-2/h8-9,14-16,19,22H,5-7,10-13H2,1-4H3,(H,34,44)(H3,33,35,37,39)
InChIKeyVBGBSNHNNXGHIR-UHFFFAOYSA-N
MW655.72 g/mol
LogP2.54
Rot. Bonds10

About 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide

5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide (PubChem CID 137384811) has the molecular formula C32H37N11O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
PubChem CID137384811
Molecular FormulaC32H37N11O5
Molecular Weight655.72 g/mol
Exact Mass655.30
IUPAC Name5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(N)nc(NCCc4ccc5cc(-c6nc7c(c(=O)n(CC)c(=O)n7CC)n6C)oc5c4)nc32)O1
InChIInChI=1S/C32H37N11O5/c1-5-34-29(44)19-10-11-22(48-19)43-16-36-23-25(33)37-31(39-27(23)43)35-13-12-17-8-9-18-15-21(47-20(18)14-17)26-38-28-24(40(26)4)30(45)42(7-3)32(46)41(28)6-2/h8-9,14-16,19,22H,5-7,10-13H2,1-4H3,(H,34,44)(H3,33,35,37,39)
InChIKeyVBGBSNHNNXGHIR-UHFFFAOYSA-N
XLogP2.54
TPSA194.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The IUPAC name of 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide (CID 137384811) is 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide.
What is the SMILES notation for 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The canonical SMILES for 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide is CCNC(=O)C1CCC(n2cnc3c(N)nc(NCCc4ccc5cc(-c6nc7c(c(=O)n(CC)c(=O)n7CC)n6C)oc5c4)nc32)O1.
What is the InChIKey of 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The InChIKey is VBGBSNHNNXGHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N11O5/c1-5-34-29(44)19-10-11-22(48-19)43-16-36-23-25(33)37-31(39-27(23)43)35-13-12-17-8-9-18-15-21(47-20(18)14-17)26-38-28-24(40(26)4)30(45)42(7-3)32(46)41(28)6-2/h8-9,14-16,19,22H,5-7,10-13H2,1-4H3,(H,34,44)(H3,33,35,37,39).
What are the key properties of 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide has a molecular weight of 655.72 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)-1-benzofuran-6-yl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide is sourced from PubChem (CID 137384811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).