1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea

C32H52N8O5Si2 — CID 56950105

About 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea

1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea (PubChem CID 56950105) has the molecular formula C32H52N8O5Si2 and a molecular weight of 684.99 g/mol. Its IUPAC name is 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea
• PubChem CID: 56950105
• Molecular Formula: C32H52N8O5Si2
• Molecular Weight: 684.99 g/mol
• Exact Mass: 684.36
• IUPAC Name: 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea
• SMILES: CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H52N8O5Si2/c1-31(2,3)46(8,9)44-24-22(18-35-29(41)33-7)43-28(25(24)45-47(10,11)32(4,5)6)40-20-38-23-26(36-19-37-27(23)40)39-30(42)34-17-21-15-13-12-14-16-21/h12-16,19-20,22,24-25,28H,17-18H2,1-11H3,(H2,33,35,41)(H2,34,36,37,39,42)/t22-,24-,25-,28-/m1/s1
• InChIKey: BXFGDYWLJUVKRK-ZYWWQZICSA-N
• XLogP: 5.76
• TPSA: 153.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
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 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea?

The IUPAC name of 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea (CID 56950105) is 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea.

What is the SMILES notation for 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea?

The canonical SMILES for 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea is CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea?

The InChIKey is BXFGDYWLJUVKRK-ZYWWQZICSA-N. The full InChI is InChI=1S/C32H52N8O5Si2/c1-31(2,3)46(8,9)44-24-22(18-35-29(41)33-7)43-28(25(24)45-47(10,11)32(4,5)6)40-20-38-23-26(36-19-37-27(23)40)39-30(42)34-17-21-15-13-12-14-16-21/h12-16,19-20,22,24-25,28H,17-18H2,1-11H3,(H2,33,35,41)(H2,34,36,37,39,42)/t22-,24-,25-,28-/m1/s1.

What are the key properties of 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea?

1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea has a molecular weight of 684.99 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea is sourced from PubChem (CID 56950105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).