8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione

C18H20N6O3 — CID 22086713

IUPAC8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccc(O)cc34)n2C)n(C)c1=O
InChIInChI=1S/C18H20N6O3/c1-22-14-15(23(2)18(27)24(3)16(14)26)21-17(22)19-7-6-10-9-20-13-5-4-11(25)8-12(10)13/h4-5,8-9,20,25H,6-7H2,1-3H3,(H,19,21)
InChIKeyBQISACOZZVOFGJ-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.81
Rot. Bonds4

About 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione

8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 22086713) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID22086713
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccc(O)cc34)n2C)n(C)c1=O
InChIInChI=1S/C18H20N6O3/c1-22-14-15(23(2)18(27)24(3)16(14)26)21-17(22)19-7-6-10-9-20-13-5-4-11(25)8-12(10)13/h4-5,8-9,20,25H,6-7H2,1-3H3,(H,19,21)
InChIKeyBQISACOZZVOFGJ-UHFFFAOYSA-N
XLogP0.81
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (CID 22086713) is 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccc(O)cc34)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BQISACOZZVOFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-22-14-15(23(2)18(27)24(3)16(14)26)21-17(22)19-7-6-10-9-20-13-5-4-11(25)8-12(10)13/h4-5,8-9,20,25H,6-7H2,1-3H3,(H,19,21).
What are the key properties of 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 368.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 22086713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).