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

C17H26N6O4S — CID 18646146

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

(2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 18646146) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 18646146
• Molecular Formula: C17H26N6O4S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.17
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(NCCC2CCSCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H26N6O4S/c18-14-11-15(22-17(21-14)19-4-1-9-2-5-28-6-3-9)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,1-7H2,(H3,18,19,21,22)/t10-,12-,13-,16-/m1/s1
• InChIKey: MENQAPTWGLMRHB-XNIJJKJLSA-N
• XLogP: -0.03
• TPSA: 151.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	-0.03
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-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 18646146) is (2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NCCC2CCSCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is MENQAPTWGLMRHB-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H26N6O4S/c18-14-11-15(22-17(21-14)19-4-1-9-2-5-28-6-3-9)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,1-7H2,(H3,18,19,21,22)/t10-,12-,13-,16-/m1/s1.

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

(2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 410.50 g/mol, XLogP of -0.03, 6 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-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 18646146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).