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

C21H20F3N5O6 — CID 153282946

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

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153282946) has the molecular formula C21H20F3N5O6 and a molecular weight of 495.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
• PubChem CID: 153282946
• Molecular Formula: C21H20F3N5O6
• Molecular Weight: 495.41 g/mol
• Exact Mass: 495.14
• IUPAC Name: [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(F)c(F)c3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
• InChI: InChI=1S/C21H20F3N5O6/c1-9(30)33-8-15-16(24)17(34-10(2)31)19(35-15)29-18-14(6-26-20(25)27-18)28(21(29)32)7-11-3-4-12(22)13(23)5-11/h3-6,15-17,19H,7-8H2,1-2H3,(H2,25,26,27)/t15-,16-,17-,19-/m1/s1
• InChIKey: QCEIXHJTANBGBU-YWTNHNAXSA-N
• XLogP: 1.23
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 153282946) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(F)c(F)c3)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-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

The InChIKey is QCEIXHJTANBGBU-YWTNHNAXSA-N. The full InChI is InChI=1S/C21H20F3N5O6/c1-9(30)33-8-15-16(24)17(34-10(2)31)19(35-15)29-18-14(6-26-20(25)27-18)28(21(29)32)7-11-3-4-12(22)13(23)5-11/h3-6,15-17,19H,7-8H2,1-2H3,(H2,25,26,27)/t15-,16-,17-,19-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 495.41 g/mol, XLogP of 1.23, 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-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).