2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid

C14H20F3N5O4 — CID 66727033

IUPAC2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCCCC[C@H](C)Oc1nc(N)c2[nH]c(OC)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N5O2.C2HF3O2/c1-4-5-6-7(2)19-12-15-9(13)8-10(17-12)16-11(14-8)18-3;3-2(4,5)1(6)7/h7H,4-6H2,1-3H3,(H3,13,14,15,16,17);(H,6,7)/t7-;/m0./s1
InChIKeyOAVLOPBSZFJABM-FJXQXJEOSA-N
MW379.34 g/mol
LogP2.53
Rot. Bonds6

About 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid

2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 66727033) has the molecular formula C14H20F3N5O4 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID66727033
Molecular FormulaC14H20F3N5O4
Molecular Weight379.34 g/mol
Exact Mass379.15
IUPAC Name2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCCCC[C@H](C)Oc1nc(N)c2[nH]c(OC)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N5O2.C2HF3O2/c1-4-5-6-7(2)19-12-15-9(13)8-10(17-12)16-11(14-8)18-3;3-2(4,5)1(6)7/h7H,4-6H2,1-3H3,(H3,13,14,15,16,17);(H,6,7)/t7-;/m0./s1
InChIKeyOAVLOPBSZFJABM-FJXQXJEOSA-N
XLogP2.53
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one
CID 167633892
(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate
CID 67314392
[6-amino-2-(2-cyclopropylethoxy)-8-methoxy-7H-purin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 91414921
pentane;2,2,2-trifluoroacetic acid
CID 161039566
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid
CID 90425555
6-amino-8-methoxy-1,7-dihydropurin-2-one
CID 89175447
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
4-hexan-2-yloxybenzoic acid
CID 19593666
(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate
CID 140536089
2,2-difluoro-2-octan-2-yloxyacetic acid
CID 43651907
(8-methoxy-2-methyl-7H-purin-6-yl)-(2,4,6-trimethylphenyl)methanone
CID 174445332

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid (CID 66727033) is 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid is CCCC[C@H](C)Oc1nc(N)c2[nH]c(OC)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OAVLOPBSZFJABM-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H19N5O2.C2HF3O2/c1-4-5-6-7(2)19-12-15-9(13)8-10(17-12)16-11(14-8)18-3;3-2(4,5)1(6)7/h7H,4-6H2,1-3H3,(H3,13,14,15,16,17);(H,6,7)/t7-;/m0./s1.
What are the key properties of 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 379.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-hexan-2-yl]oxy-8-methoxy-7H-purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66727033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).