(6-aminopurin-9-yl)methyl-trifluoroboranuide

C6H6BF3N5- — CID 63703097

IUPAC(6-aminopurin-9-yl)methyl-trifluoroboranuide
SMILESNc1ncnc2c1ncn2C[B-](F)(F)F
InChIInChI=1S/C6H6BF3N5/c8-7(9,10)1-15-3-14-4-5(11)12-2-13-6(4)15/h2-3H,1H2,(H2,11,12,13)/q-1
InChIKeyGPVSRPJAKJBVMF-UHFFFAOYSA-N
MW215.96 g/mol
LogP0.80
Rot. Bonds2

About (6-aminopurin-9-yl)methyl-trifluoroboranuide

(6-aminopurin-9-yl)methyl-trifluoroboranuide (PubChem CID 63703097) has the molecular formula C6H6BF3N5- and a molecular weight of 215.96 g/mol. Its IUPAC name is (6-aminopurin-9-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(6-aminopurin-9-yl)methyl-trifluoroboranuide
PubChem CID63703097
Molecular FormulaC6H6BF3N5-
Molecular Weight215.96 g/mol
Exact Mass216.07
IUPAC Name(6-aminopurin-9-yl)methyl-trifluoroboranuide
SMILESNc1ncnc2c1ncn2C[B-](F)(F)F
InChIInChI=1S/C6H6BF3N5/c8-7(9,10)1-15-3-14-4-5(11)12-2-13-6(4)15/h2-3H,1H2,(H2,11,12,13)/q-1
InChIKeyGPVSRPJAKJBVMF-UHFFFAOYSA-N
XLogP0.80
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.96
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
9-nonylpurin-6-amine
CID 3816519
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
2-(6-aminopurin-9-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
CID 681975
9-(3-fluoro-3-methoxy-2-phosphanylpropyl)purin-6-amine
CID 68636068
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
9-(2-azidoethyl)purin-6-amine
CID 15216696

Frequently Asked Questions

What is the IUPAC name of (6-aminopurin-9-yl)methyl-trifluoroboranuide?
The IUPAC name of (6-aminopurin-9-yl)methyl-trifluoroboranuide (CID 63703097) is (6-aminopurin-9-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (6-aminopurin-9-yl)methyl-trifluoroboranuide?
The canonical SMILES for (6-aminopurin-9-yl)methyl-trifluoroboranuide is Nc1ncnc2c1ncn2C[B-](F)(F)F.
What is the InChIKey of (6-aminopurin-9-yl)methyl-trifluoroboranuide?
The InChIKey is GPVSRPJAKJBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF3N5/c8-7(9,10)1-15-3-14-4-5(11)12-2-13-6(4)15/h2-3H,1H2,(H2,11,12,13)/q-1.
What are the key properties of (6-aminopurin-9-yl)methyl-trifluoroboranuide?
(6-aminopurin-9-yl)methyl-trifluoroboranuide has a molecular weight of 215.96 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminopurin-9-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63703097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).