(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H23N5O6 — CID 70869186

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70869186) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 70869186
• Molecular Formula: C19H23N5O6
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.16
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: COc1cc(C(C)[C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C19H23N5O6/c1-9(10-3-4-11(26)12(5-10)29-2)19(16(28)15(27)13(6-25)30-19)24-8-23-14-17(20)21-7-22-18(14)24/h3-5,7-9,13,15-16,25-28H,6H2,1-2H3,(H2,20,21,22)/t9?,13-,15-,16-,19-/m1/s1
• InChIKey: ZBXODTJWVXLKAN-JYBMBRIJSA-N
• XLogP: -0.31
• TPSA: 169.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70869186) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(C(C)[C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is ZBXODTJWVXLKAN-JYBMBRIJSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-9(10-3-4-11(26)12(5-10)29-2)19(16(28)15(27)13(6-25)30-19)24-8-23-14-17(20)21-7-22-18(14)24/h3-5,7-9,13,15-16,25-28H,6H2,1-2H3,(H2,20,21,22)/t9?,13-,15-,16-,19-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 417.42 g/mol, XLogP of -0.31, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70869186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).