(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H15ClN6O4 — CID 87600096

About (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 87600096) has the molecular formula C15H15ClN6O4 and a molecular weight of 378.78 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 87600096
• Molecular Formula: C15H15ClN6O4
• Molecular Weight: 378.78 g/mol
• Exact Mass: 378.08
• IUPAC Name: (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccn4)nc(Cl)nc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H15ClN6O4/c16-15-20-12(19-8-3-1-2-4-17-8)9-13(21-15)22(6-18-9)14-11(25)10(24)7(5-23)26-14/h1-4,6-7,10-11,14,23-25H,5H2,(H,17,19,20,21)/t7-,10+,11+,14-/m1/s1
• InChIKey: JFIPRWYUKUMKKU-MYMXGEOPSA-N
• XLogP: 0.23
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.78
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 87600096) is (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccn4)nc(Cl)nc32)[C@@H](O)[C@H]1O.

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

The InChIKey is JFIPRWYUKUMKKU-MYMXGEOPSA-N. The full InChI is InChI=1S/C15H15ClN6O4/c16-15-20-12(19-8-3-1-2-4-17-8)9-13(21-15)22(6-18-9)14-11(25)10(24)7(5-23)26-14/h1-4,6-7,10-11,14,23-25H,5H2,(H,17,19,20,21)/t7-,10+,11+,14-/m1/s1.

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

(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 378.78 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 87600096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).