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

C19H23N5O6 — CID 57131094

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

(2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57131094) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 57131094
• Molecular Formula: C19H23N5O6
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.16
• IUPAC Name: (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: COc1cccc(CCOc2nc(N)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1
• InChI: InChI=1S/C19H23N5O6/c1-28-11-4-2-3-10(7-11)5-6-29-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)30-18/h2-4,7,9,12,14-15,18,25-27H,5-6,8H2,1H3,(H2,20,22,23)/t12-,14?,15?,18-/m1/s1
• InChIKey: YCDNJIDZVJCANU-UZFJHYNOSA-N
• XLogP: -0.35
• TPSA: 158.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57131094) is (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cccc(CCOc2nc(N)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1.

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

The InChIKey is YCDNJIDZVJCANU-UZFJHYNOSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-28-11-4-2-3-10(7-11)5-6-29-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)30-18/h2-4,7,9,12,14-15,18,25-27H,5-6,8H2,1H3,(H2,20,22,23)/t12-,14?,15?,18-/m1/s1.

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

(2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 417.42 g/mol, XLogP of -0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57131094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).