[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C20H25F2N7O6 — CID 159760470

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 159760470) has the molecular formula C20H25F2N7O6 and a molecular weight of 497.46 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 159760470
• Molecular Formula: C20H25F2N7O6
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.18
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O.Nc1ncnc2c1ncn2[C@H]1C[C@H](F)[C@@H](CO)O1
• InChI: InChI=1S/C10H12FN5O2.C10H13FN2O4/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16;1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3-7,17H,1-2H2,(H2,12,13,14);3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t5-,6+,7+;6-,7+,8+/m00/s1
• InChIKey: NEUSMDQGXMGNKF-QEYXXENCSA-N
• XLogP: -0.51
• TPSA: 183.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 159760470) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O.Nc1ncnc2c1ncn2[C@H]1C[C@H](F)[C@@H](CO)O1.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is NEUSMDQGXMGNKF-QEYXXENCSA-N. The full InChI is InChI=1S/C10H12FN5O2.C10H13FN2O4/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16;1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3-7,17H,1-2H2,(H2,12,13,14);3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t5-,6+,7+;6-,7+,8+/m00/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 497.46 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol;1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 159760470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).