(2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol

C16H18N6O4S2 — CID 59977713

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

(2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 59977713) has the molecular formula C16H18N6O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol
• PubChem CID: 59977713
• Molecular Formula: C16H18N6O4S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.08
• IUPAC Name: (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol
• SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCSSc4ccccn4)ncnc32)C(O)C1O
• InChI: InChI=1S/C16H18N6O4S2/c23-5-9-12(24)13(25)16(26-9)22-7-20-11-14(18-6-19-15(11)22)21-8-27-28-10-3-1-2-4-17-10/h1-4,6-7,9,12-13,16,23-25H,5,8H2,(H,18,19,21)/t9-,12?,13?,16-/m1/s1
• InChIKey: GCUOTILWRYNAMN-RCLQZVNMSA-N
• XLogP: 0.64
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 59977713) is (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCSSc4ccccn4)ncnc32)C(O)C1O.

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

The InChIKey is GCUOTILWRYNAMN-RCLQZVNMSA-N. The full InChI is InChI=1S/C16H18N6O4S2/c23-5-9-12(24)13(25)16(26-9)22-7-20-11-14(18-6-19-15(11)22)21-8-27-28-10-3-1-2-4-17-10/h1-4,6-7,9,12-13,16,23-25H,5,8H2,(H,18,19,21)/t9-,12?,13?,16-/m1/s1.

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

(2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 422.49 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 59977713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).