2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol

C14H23N5O4S2 — CID 146424765

About 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol

2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol (PubChem CID 146424765) has the molecular formula C14H23N5O4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol.

Molecular Properties

• Compound Name: 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol
• PubChem CID: 146424765
• Molecular Formula: C14H23N5O4S2
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.12
• IUPAC Name: 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol
• SMILES: CCC(C)SSC1(O)N=C(N)Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C14H23N5O4S2/c1-3-7(2)24-25-14(22)11-12(17-13(15)18-14)19(6-16-11)10-4-8(21)9(5-20)23-10/h6-10,20-22H,3-5H2,1-2H3,(H3,15,17,18)/t7?,8-,9+,10+,14?/m0/s1
• InChIKey: LYDBSHBAZYJZJU-XUEJEWSRSA-N
• XLogP: 0.55
• TPSA: 138.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol?

The IUPAC name of 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol (CID 146424765) is 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol.

What is the SMILES notation for 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol?

The canonical SMILES for 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol is CCC(C)SSC1(O)N=C(N)Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol?

The InChIKey is LYDBSHBAZYJZJU-XUEJEWSRSA-N. The full InChI is InChI=1S/C14H23N5O4S2/c1-3-7(2)24-25-14(22)11-12(17-13(15)18-14)19(6-16-11)10-4-8(21)9(5-20)23-10/h6-10,20-22H,3-5H2,1-2H3,(H3,15,17,18)/t7?,8-,9+,10+,14?/m0/s1.

What are the key properties of 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol?

2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol has a molecular weight of 389.50 g/mol, XLogP of 0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol is sourced from PubChem (CID 146424765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).