2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

C42H49N5O4Si2 — CID 136914028

About 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 136914028) has the molecular formula C42H49N5O4Si2 and a molecular weight of 744.06 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136914028
• Molecular Formula: C42H49N5O4Si2
• Molecular Weight: 744.06 g/mol
• Exact Mass: 743.33
• IUPAC Name: 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H49N5O4Si2/c1-41(2,3)52(30-19-11-7-12-20-30,31-21-13-8-14-22-31)49-28-35-34(27-36(50-35)47-29-44-37-38(47)45-40(43)46-39(37)48)51-53(42(4,5)6,32-23-15-9-16-24-32)33-25-17-10-18-26-33/h7-26,29,34-36H,27-28H2,1-6H3,(H3,43,45,46,48)/t34-,35+,36+/m0/s1
• InChIKey: ZCJIFYYGWVEVMR-LIVOIKKVSA-N
• XLogP: 5.51
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.06
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 136914028) is 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is ZCJIFYYGWVEVMR-LIVOIKKVSA-N. The full InChI is InChI=1S/C42H49N5O4Si2/c1-41(2,3)52(30-19-11-7-12-20-30,31-21-13-8-14-22-31)49-28-35-34(27-36(50-35)47-29-44-37-38(47)45-40(43)46-39(37)48)51-53(42(4,5)6,32-23-15-9-16-24-32)33-25-17-10-18-26-33/h7-26,29,34-36H,27-28H2,1-6H3,(H3,43,45,46,48)/t34-,35+,36+/m0/s1.

What are the key properties of 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 744.06 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136914028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).