2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine

C20H19N7O3 — CID 4255181

IUPAC2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine
SMILESc1coc(CNc2nc(NCc3ccco3)c3[nH]c(NCc4ccco4)nc3n2)c1
InChIInChI=1S/C20H19N7O3/c1-4-13(28-7-1)10-21-17-16-18(26-19(24-16)22-11-14-5-2-8-29-14)27-20(25-17)23-12-15-6-3-9-30-15/h1-9H,10-12H2,(H4,21,22,23,24,25,26,27)
InChIKeyYMMWVBHDWLGCGI-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.97
Rot. Bonds9

About 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine

2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine (PubChem CID 4255181) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine.

Molecular Properties

Compound Name2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine
PubChem CID4255181
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine
SMILESc1coc(CNc2nc(NCc3ccco3)c3[nH]c(NCc4ccco4)nc3n2)c1
InChIInChI=1S/C20H19N7O3/c1-4-13(28-7-1)10-21-17-16-18(26-19(24-16)22-11-14-5-2-8-29-14)27-20(25-17)23-12-15-6-3-9-30-15/h1-9H,10-12H2,(H4,21,22,23,24,25,26,27)
InChIKeyYMMWVBHDWLGCGI-UHFFFAOYSA-N
XLogP3.97
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine?
The IUPAC name of 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine (CID 4255181) is 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine.
What is the SMILES notation for 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine?
The canonical SMILES for 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine is c1coc(CNc2nc(NCc3ccco3)c3[nH]c(NCc4ccco4)nc3n2)c1.
What is the InChIKey of 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine?
The InChIKey is YMMWVBHDWLGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-4-13(28-7-1)10-21-17-16-18(26-19(24-16)22-11-14-5-2-8-29-14)27-20(25-17)23-12-15-6-3-9-30-15/h1-9H,10-12H2,(H4,21,22,23,24,25,26,27).
What are the key properties of 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine?
2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine has a molecular weight of 405.42 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N,8-N-tris(furan-2-ylmethyl)-7H-purine-2,6,8-triamine is sourced from PubChem (CID 4255181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).