[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate

C19H20FN5O6S — CID 153283027

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H20FN5O6S/c1-9(26)29-7-13-14(20)15(30-10(2)27)17(31-13)25-16-12(5-22-18(21)23-16)24(19(25)28)6-11-3-4-32-8-11/h3-5,8,13-15,17H,6-7H2,1-2H3,(H2,21,22,23)/t13-,14-,15-,17-/m1/s1
InChIKeyQLPVVZIHCVGJHC-KCYZZUKISA-N
MW465.46 g/mol
LogP1.02
Rot. Bonds6

About [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153283027) has the molecular formula C19H20FN5O6S and a molecular weight of 465.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
PubChem CID153283027
Molecular FormulaC19H20FN5O6S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H20FN5O6S/c1-9(26)29-7-13-14(20)15(30-10(2)27)17(31-13)25-16-12(5-22-18(21)23-16)24(19(25)28)6-11-3-4-32-8-11/h3-5,8,13-15,17H,6-7H2,1-2H3,(H2,21,22,23)/t13-,14-,15-,17-/m1/s1
InChIKeyQLPVVZIHCVGJHC-KCYZZUKISA-N
XLogP1.02
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 153283027) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The InChIKey is QLPVVZIHCVGJHC-KCYZZUKISA-N. The full InChI is InChI=1S/C19H20FN5O6S/c1-9(26)29-7-13-14(20)15(30-10(2)27)17(31-13)25-16-12(5-22-18(21)23-16)24(19(25)28)6-11-3-4-32-8-11/h3-5,8,13-15,17H,6-7H2,1-2H3,(H2,21,22,23)/t13-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 465.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153283027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).