(1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol

C25H31F3N8O4 — CID 166720267

IUPAC(1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol
SMILESCO[C@H](CN(C)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1)[C@@H](O)[C@@H](O)n1cnc2c(N)ncnc21
InChIInChI=1S/C25H31F3N8O4/c1-35(10-18(39-2)21(37)24(38)36-12-32-20-22(29)30-11-31-23(20)36)14-7-13(8-14)3-6-19-33-16-5-4-15(9-17(16)34-19)40-25(26,27)28/h4-5,9,11-14,18,21,24,37-38H,3,6-8,10H2,1-2H3,(H,33,34)(H2,29,30,31)/t13?,14?,18-,21-,24-/m1/s1
InChIKeyFMZKWUAWGYGAGZ-BNQALDPGSA-N
MW564.57 g/mol
LogP2.39
Rot. Bonds11

About (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol

(1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol (PubChem CID 166720267) has the molecular formula C25H31F3N8O4 and a molecular weight of 564.57 g/mol. Its IUPAC name is (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol
PubChem CID166720267
Molecular FormulaC25H31F3N8O4
Molecular Weight564.57 g/mol
Exact Mass564.24
IUPAC Name(1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol
SMILESCO[C@H](CN(C)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1)[C@@H](O)[C@@H](O)n1cnc2c(N)ncnc21
InChIInChI=1S/C25H31F3N8O4/c1-35(10-18(39-2)21(37)24(38)36-12-32-20-22(29)30-11-31-23(20)36)14-7-13(8-14)3-6-19-33-16-5-4-15(9-17(16)34-19)40-25(26,27)28/h4-5,9,11-14,18,21,24,37-38H,3,6-8,10H2,1-2H3,(H,33,34)(H2,29,30,31)/t13?,14?,18-,21-,24-/m1/s1
InChIKeyFMZKWUAWGYGAGZ-BNQALDPGSA-N
XLogP2.39
TPSA160.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol?
The IUPAC name of (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol (CID 166720267) is (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol.
What is the SMILES notation for (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol?
The canonical SMILES for (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol is CO[C@H](CN(C)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1)[C@@H](O)[C@@H](O)n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol?
The InChIKey is FMZKWUAWGYGAGZ-BNQALDPGSA-N. The full InChI is InChI=1S/C25H31F3N8O4/c1-35(10-18(39-2)21(37)24(38)36-12-32-20-22(29)30-11-31-23(20)36)14-7-13(8-14)3-6-19-33-16-5-4-15(9-17(16)34-19)40-25(26,27)28/h4-5,9,11-14,18,21,24,37-38H,3,6-8,10H2,1-2H3,(H,33,34)(H2,29,30,31)/t13?,14?,18-,21-,24-/m1/s1.
What are the key properties of (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol?
(1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol has a molecular weight of 564.57 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-(6-aminopurin-9-yl)-3-methoxy-4-[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]butane-1,2-diol is sourced from PubChem (CID 166720267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).