[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate

C21H22FN5O6 — CID 153282948

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccccc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C21H22FN5O6/c1-11(28)31-10-15-16(22)17(32-12(2)29)19(33-15)27-18-14(8-24-20(23)25-18)26(21(27)30)9-13-6-4-3-5-7-13/h3-8,15-17,19H,9-10H2,1-2H3,(H2,23,24,25)/t15-,16-,17-,19-/m1/s1
InChIKeyZJSJLFOMFLZVQK-YWTNHNAXSA-N
MW459.43 g/mol
LogP0.95
Rot. Bonds6

About [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153282948) has the molecular formula C21H22FN5O6 and a molecular weight of 459.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
PubChem CID153282948
Molecular FormulaC21H22FN5O6
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccccc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C21H22FN5O6/c1-11(28)31-10-15-16(22)17(32-12(2)29)19(33-15)27-18-14(8-24-20(23)25-18)26(21(27)30)9-13-6-4-3-5-7-13/h3-8,15-17,19H,9-10H2,1-2H3,(H2,23,24,25)/t15-,16-,17-,19-/m1/s1
InChIKeyZJSJLFOMFLZVQK-YWTNHNAXSA-N
XLogP0.95
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate (CID 153282948) is [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccccc3)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-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate?
The InChIKey is ZJSJLFOMFLZVQK-YWTNHNAXSA-N. The full InChI is InChI=1S/C21H22FN5O6/c1-11(28)31-10-15-16(22)17(32-12(2)29)19(33-15)27-18-14(8-24-20(23)25-18)26(21(27)30)9-13-6-4-3-5-7-13/h3-8,15-17,19H,9-10H2,1-2H3,(H2,23,24,25)/t15-,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 459.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-7-benzyl-8-oxopurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).