2,6,8-trichloro-7H-purine

C5HCl3N4 — CID 5359760

IUPAC2,6,8-trichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]c(Cl)nc2n1
InChIInChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)
InChIKeyXPTCECRKQRKFLH-UHFFFAOYSA-N
MW223.45 g/mol
LogP2.31
Rot. Bonds

About 2,6,8-trichloro-7H-purine

2,6,8-trichloro-7H-purine (PubChem CID 5359760) has the molecular formula C5HCl3N4 and a molecular weight of 223.45 g/mol. Its IUPAC name is 2,6,8-trichloro-7H-purine.

Molecular Properties

Compound Name2,6,8-trichloro-7H-purine
PubChem CID5359760
Molecular FormulaC5HCl3N4
Molecular Weight223.45 g/mol
Exact Mass221.93
IUPAC Name2,6,8-trichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]c(Cl)nc2n1
InChIInChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)
InChIKeyXPTCECRKQRKFLH-UHFFFAOYSA-N
XLogP2.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,8-trichloro-7H-purine?
The IUPAC name of 2,6,8-trichloro-7H-purine (CID 5359760) is 2,6,8-trichloro-7H-purine.
What is the SMILES notation for 2,6,8-trichloro-7H-purine?
The canonical SMILES for 2,6,8-trichloro-7H-purine is Clc1nc(Cl)c2[nH]c(Cl)nc2n1.
What is the InChIKey of 2,6,8-trichloro-7H-purine?
The InChIKey is XPTCECRKQRKFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12).
What are the key properties of 2,6,8-trichloro-7H-purine?
2,6,8-trichloro-7H-purine has a molecular weight of 223.45 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,8-trichloro-7H-purine is sourced from PubChem (CID 5359760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).