9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione

C15H14N6O4 — CID 54549188

IUPAC9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione
SMILESNCCc1c[nH]c2ccc(O)c(-n3c(=O)[nH]c4c(=O)[nH]c(=O)[nH]c43)c12
InChIInChI=1S/C15H14N6O4/c16-4-3-6-5-17-7-1-2-8(22)11(9(6)7)21-12-10(18-15(21)25)13(23)20-14(24)19-12/h1-2,5,17,22H,3-4,16H2,(H,18,25)(H2,19,20,23,24)
InChIKeyZIRXQPWLMXHTIL-UHFFFAOYSA-N
MW342.32 g/mol
LogP-0.62
Rot. Bonds3

About 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione

9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione (PubChem CID 54549188) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione
PubChem CID54549188
Molecular FormulaC15H14N6O4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione
SMILESNCCc1c[nH]c2ccc(O)c(-n3c(=O)[nH]c4c(=O)[nH]c(=O)[nH]c43)c12
InChIInChI=1S/C15H14N6O4/c16-4-3-6-5-17-7-1-2-8(22)11(9(6)7)21-12-10(18-15(21)25)13(23)20-14(24)19-12/h1-2,5,17,22H,3-4,16H2,(H,18,25)(H2,19,20,23,24)
InChIKeyZIRXQPWLMXHTIL-UHFFFAOYSA-N
XLogP-0.62
TPSA165.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione?
The IUPAC name of 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione (CID 54549188) is 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione.
What is the SMILES notation for 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione?
The canonical SMILES for 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione is NCCc1c[nH]c2ccc(O)c(-n3c(=O)[nH]c4c(=O)[nH]c(=O)[nH]c43)c12.
What is the InChIKey of 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione?
The InChIKey is ZIRXQPWLMXHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4/c16-4-3-6-5-17-7-1-2-8(22)11(9(6)7)21-12-10(18-15(21)25)13(23)20-14(24)19-12/h1-2,5,17,22H,3-4,16H2,(H,18,25)(H2,19,20,23,24).
What are the key properties of 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione?
9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione has a molecular weight of 342.32 g/mol, XLogP of -0.62, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-3,7-dihydropurine-2,6,8-trione is sourced from PubChem (CID 54549188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).