[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol

C22H40ClN5O3SSi2 — CID 11731295

About [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol

[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol (PubChem CID 11731295) has the molecular formula C22H40ClN5O3SSi2 and a molecular weight of 546.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol
• PubChem CID: 11731295
• Molecular Formula: C22H40ClN5O3SSi2
• Molecular Weight: 546.29 g/mol
• Exact Mass: 545.21
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)S[C@H]1n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C22H40ClN5O3SSi2/c1-21(2,3)33(7,8)30-15-13(11-29)32-19(16(15)31-34(9,10)22(4,5)6)28-12-25-14-17(24)26-20(23)27-18(14)28/h12-13,15-16,19,29H,11H2,1-10H3,(H2,24,26,27)/t13-,15-,16-,19-/m1/s1
• InChIKey: AELJHCFAQYDOIU-NVQRDWNXSA-N
• XLogP: 5.45
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.29
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol (CID 11731295) is [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)S[C@H]1n1cnc2c(N)nc(Cl)nc21.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol?

The InChIKey is AELJHCFAQYDOIU-NVQRDWNXSA-N. The full InChI is InChI=1S/C22H40ClN5O3SSi2/c1-21(2,3)33(7,8)30-15-13(11-29)32-19(16(15)31-34(9,10)22(4,5)6)28-12-25-14-17(24)26-20(23)27-18(14)28/h12-13,15-16,19,29H,11H2,1-10H3,(H2,24,26,27)/t13-,15-,16-,19-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol?

[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol has a molecular weight of 546.29 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol is sourced from PubChem (CID 11731295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).