3-bromo-7H-purin-6-imine

C5H4BrN5 — CID 136992972

IUPAC3-bromo-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Br)c2nc[nH]c12
InChIInChI=1S/C5H4BrN5/c6-11-2-10-4(7)3-5(11)9-1-8-3/h1-2,7H,(H,8,9)/b7-4-
InChIKeyDATJYHZSASUZHC-DAXSKMNVSA-N
MW214.03 g/mol
LogP0.40
Rot. Bonds

About 3-bromo-7H-purin-6-imine

3-bromo-7H-purin-6-imine (PubChem CID 136992972) has the molecular formula C5H4BrN5 and a molecular weight of 214.03 g/mol. Its IUPAC name is 3-bromo-7H-purin-6-imine.

Molecular Properties

Compound Name3-bromo-7H-purin-6-imine
PubChem CID136992972
Molecular FormulaC5H4BrN5
Molecular Weight214.03 g/mol
Exact Mass212.97
IUPAC Name3-bromo-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Br)c2nc[nH]c12
InChIInChI=1S/C5H4BrN5/c6-11-2-10-4(7)3-5(11)9-1-8-3/h1-2,7H,(H,8,9)/b7-4-
InChIKeyDATJYHZSASUZHC-DAXSKMNVSA-N
XLogP0.40
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.03
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7H-purin-6-imine?
The IUPAC name of 3-bromo-7H-purin-6-imine (CID 136992972) is 3-bromo-7H-purin-6-imine.
What is the SMILES notation for 3-bromo-7H-purin-6-imine?
The canonical SMILES for 3-bromo-7H-purin-6-imine is [H]/N=c1\ncn(Br)c2nc[nH]c12.
What is the InChIKey of 3-bromo-7H-purin-6-imine?
The InChIKey is DATJYHZSASUZHC-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H4BrN5/c6-11-2-10-4(7)3-5(11)9-1-8-3/h1-2,7H,(H,8,9)/b7-4-.
What are the key properties of 3-bromo-7H-purin-6-imine?
3-bromo-7H-purin-6-imine has a molecular weight of 214.03 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7H-purin-6-imine is sourced from PubChem (CID 136992972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).