[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate

C13H15F3N5O4+ — CID 91414921

IUPAC[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1nc2nc(OCCC3CC3)[n+](OC(=O)C(F)(F)F)c(N)c2[nH]1
InChIInChI=1S/C13H14F3N5O4/c1-23-11-18-7-8(17)21(25-10(22)13(14,15)16)12(20-9(7)19-11)24-5-4-6-2-3-6/h6H,2-5H2,1H3,(H2,17,18,19)/p+1
InChIKeyHVZSHWBOJYALFV-UHFFFAOYSA-O
MW362.29 g/mol
LogP0.53
Rot. Bonds6

About [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate

[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91414921) has the molecular formula C13H15F3N5O4+ and a molecular weight of 362.29 g/mol. Its IUPAC name is [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID91414921
Molecular FormulaC13H15F3N5O4+
Molecular Weight362.29 g/mol
Exact Mass362.11
IUPAC Name[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1nc2nc(OCCC3CC3)[n+](OC(=O)C(F)(F)F)c(N)c2[nH]1
InChIInChI=1S/C13H14F3N5O4/c1-23-11-18-7-8(17)21(25-10(22)13(14,15)16)12(20-9(7)19-11)24-5-4-6-2-3-6/h6H,2-5H2,1H3,(H2,17,18,19)/p+1
InChIKeyHVZSHWBOJYALFV-UHFFFAOYSA-O
XLogP0.53
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 91414921) is [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate is COc1nc2nc(OCCC3CC3)[n+](OC(=O)C(F)(F)F)c(N)c2[nH]1.
What is the InChIKey of [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HVZSHWBOJYALFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14F3N5O4/c1-23-11-18-7-8(17)21(25-10(22)13(14,15)16)12(20-9(7)19-11)24-5-4-6-2-3-6/h6H,2-5H2,1H3,(H2,17,18,19)/p+1.
What are the key properties of [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 362.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91414921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).