2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid

C27H24F3N5O7 — CID 154678296

IUPAC2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H24F3N5O7/c28-27(29,30)14-7-13(5-6-18(36)16-3-1-2-4-17(16)26(39)40)8-15(9-14)41-10-19-21(37)22(38)25(42-19)35-12-34-20-23(31)32-11-33-24(20)35/h1-4,7-9,11-12,19,21-22,25,37-38H,5-6,10H2,(H,39,40)(H2,31,32,33)/t19-,21-,22-,25-/m1/s1
InChIKeyMARWYAZYXCDINR-PTGPVQHPSA-N
MW587.51 g/mol
LogP2.64
Rot. Bonds9

About 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid

2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid (PubChem CID 154678296) has the molecular formula C27H24F3N5O7 and a molecular weight of 587.51 g/mol. Its IUPAC name is 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
PubChem CID154678296
Molecular FormulaC27H24F3N5O7
Molecular Weight587.51 g/mol
Exact Mass587.16
IUPAC Name2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H24F3N5O7/c28-27(29,30)14-7-13(5-6-18(36)16-3-1-2-4-17(16)26(39)40)8-15(9-14)41-10-19-21(37)22(38)25(42-19)35-12-34-20-23(31)32-11-33-24(20)35/h1-4,7-9,11-12,19,21-22,25,37-38H,5-6,10H2,(H,39,40)(H2,31,32,33)/t19-,21-,22-,25-/m1/s1
InChIKeyMARWYAZYXCDINR-PTGPVQHPSA-N
XLogP2.64
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid (CID 154678296) is 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
The InChIKey is MARWYAZYXCDINR-PTGPVQHPSA-N. The full InChI is InChI=1S/C27H24F3N5O7/c28-27(29,30)14-7-13(5-6-18(36)16-3-1-2-4-17(16)26(39)40)8-15(9-14)41-10-19-21(37)22(38)25(42-19)35-12-34-20-23(31)32-11-33-24(20)35/h1-4,7-9,11-12,19,21-22,25,37-38H,5-6,10H2,(H,39,40)(H2,31,32,33)/t19-,21-,22-,25-/m1/s1.
What are the key properties of 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid has a molecular weight of 587.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid is sourced from PubChem (CID 154678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).