(2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C17H25ClIN3O4Si — CID 11734107

About (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 11734107) has the molecular formula C17H25ClIN3O4Si and a molecular weight of 525.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 11734107
• Molecular Formula: C17H25ClIN3O4Si
• Molecular Weight: 525.85 g/mol
• Exact Mass: 525.03
• IUPAC Name: (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H25ClIN3O4Si/c1-17(2,3)27(4,5)25-7-10-12(23)13(24)16(26-10)22-6-9(19)11-14(18)20-8-21-15(11)22/h6,8,10,12-13,16,23-24H,7H2,1-5H3/t10-,12+,13+,16+/m0/s1
• InChIKey: PTTSKMQGGAMBAQ-MZXFEWSRSA-N
• XLogP: 3.33
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.85
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 11734107) is (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is PTTSKMQGGAMBAQ-MZXFEWSRSA-N. The full InChI is InChI=1S/C17H25ClIN3O4Si/c1-17(2,3)27(4,5)25-7-10-12(23)13(24)16(26-10)22-6-9(19)11-14(18)20-8-21-15(11)22/h6,8,10,12-13,16,23-24H,7H2,1-5H3/t10-,12+,13+,16+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

(2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 525.85 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 11734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).