(2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C25H24N8O4 — CID 167874761

About (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 167874761) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 167874761
• Molecular Formula: C25H24N8O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(-c5cn(Cc6ccccc6)nn5)c4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H24N8O4/c34-12-19-21(35)22(36)25(37-19)33-14-28-20-23(26-13-27-24(20)33)29-17-8-4-7-16(9-17)18-11-32(31-30-18)10-15-5-2-1-3-6-15/h1-9,11,13-14,19,21-22,25,34-36H,10,12H2,(H,26,27,29)/t19-,21-,22-,25-/m1/s1
• InChIKey: JHYHKPRUSPNBTK-PTGPVQHPSA-N
• XLogP: 1.49
• TPSA: 156.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 167874761) is (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(-c5cn(Cc6ccccc6)nn5)c4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is JHYHKPRUSPNBTK-PTGPVQHPSA-N. The full InChI is InChI=1S/C25H24N8O4/c34-12-19-21(35)22(36)25(37-19)33-14-28-20-23(26-13-27-24(20)33)29-17-8-4-7-16(9-17)18-11-32(31-30-18)10-15-5-2-1-3-6-15/h1-9,11,13-14,19,21-22,25,34-36H,10,12H2,(H,26,27,29)/t19-,21-,22-,25-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 500.52 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 167874761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).