[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate

C19H17F2N5O5 — CID 18644328

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@]1(C(=O)c1ccccc1)C(F)F
InChIInChI=1S/C19H17F2N5O5/c1-9(27)30-14-12(28)17(26-8-25-11-15(22)23-7-24-16(11)26)31-19(14,18(20)21)13(29)10-5-3-2-4-6-10/h2-8,12,14,17-18,28H,1H3,(H2,22,23,24)/t12-,14+,17-,19+/m1/s1
InChIKeyFSJLXTLVFHTPGJ-DLHOMVGQSA-N
MW433.37 g/mol
LogP1.12
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate (PubChem CID 18644328) has the molecular formula C19H17F2N5O5 and a molecular weight of 433.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate
PubChem CID18644328
Molecular FormulaC19H17F2N5O5
Molecular Weight433.37 g/mol
Exact Mass433.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@]1(C(=O)c1ccccc1)C(F)F
InChIInChI=1S/C19H17F2N5O5/c1-9(27)30-14-12(28)17(26-8-25-11-15(22)23-7-24-16(11)26)31-19(14,18(20)21)13(29)10-5-3-2-4-6-10/h2-8,12,14,17-18,28H,1H3,(H2,22,23,24)/t12-,14+,17-,19+/m1/s1
InChIKeyFSJLXTLVFHTPGJ-DLHOMVGQSA-N
XLogP1.12
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate (CID 18644328) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@]1(C(=O)c1ccccc1)C(F)F.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate?
The InChIKey is FSJLXTLVFHTPGJ-DLHOMVGQSA-N. The full InChI is InChI=1S/C19H17F2N5O5/c1-9(27)30-14-12(28)17(26-8-25-11-15(22)23-7-24-16(11)26)31-19(14,18(20)21)13(29)10-5-3-2-4-6-10/h2-8,12,14,17-18,28H,1H3,(H2,22,23,24)/t12-,14+,17-,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate has a molecular weight of 433.37 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate is sourced from PubChem (CID 18644328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).