(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H20FN5O5 — CID 42641151

About (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 42641151) has the molecular formula C18H20FN5O5 and a molecular weight of 405.39 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 42641151
• Molecular Formula: C18H20FN5O5
• Molecular Weight: 405.39 g/mol
• Exact Mass: 405.14
• IUPAC Name: (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H20FN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17+/m1/s1
• InChIKey: WJXSIJUIBOTFHQ-GDLHICMESA-N
• XLogP: -0.22
• TPSA: 148.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.39
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 42641151) is (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is WJXSIJUIBOTFHQ-GDLHICMESA-N. The full InChI is InChI=1S/C18H20FN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 405.39 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 42641151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).