3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide

C47H76ClN7O6Si3 — CID 87407507

About 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide

3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide (PubChem CID 87407507) has the molecular formula C47H76ClN7O6Si3 and a molecular weight of 954.88 g/mol. Its IUPAC name is 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide
• PubChem CID: 87407507
• Molecular Formula: C47H76ClN7O6Si3
• Molecular Weight: 954.88 g/mol
• Exact Mass: 953.49
• IUPAC Name: 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cc(OCCCCl)cc(-c2ccc(CNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)cc2)c1
• InChI: InChI=1S/C47H76ClN7O6Si3/c1-45(2,3)62(12,13)58-29-36-38(60-63(14,15)46(4,5)6)39(61-64(16,17)47(7,8)9)43(59-36)55-41-37(40(49)51-30-52-41)53-44(55)50-28-31-19-21-32(22-20-31)33-25-34(42(56)54(10)11)27-35(26-33)57-24-18-23-48/h19-22,25-27,30,36,38-39,43H,18,23-24,28-29H2,1-17H3,(H,50,53)(H2,49,51,52)/t36-,38-,39-,43-/m1/s1
• InChIKey: ZHLCSCODHBUOGU-WGHXVSNRSA-N
• XLogP: 11.10
• TPSA: 148.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.88
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide?

The IUPAC name of 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide (CID 87407507) is 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide?

The canonical SMILES for 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(OCCCCl)cc(-c2ccc(CNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)cc2)c1.

What is the InChIKey of 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide?

The InChIKey is ZHLCSCODHBUOGU-WGHXVSNRSA-N. The full InChI is InChI=1S/C47H76ClN7O6Si3/c1-45(2,3)62(12,13)58-29-36-38(60-63(14,15)46(4,5)6)39(61-64(16,17)47(7,8)9)43(59-36)55-41-37(40(49)51-30-52-41)53-44(55)50-28-31-19-21-32(22-20-31)33-25-34(42(56)54(10)11)27-35(26-33)57-24-18-23-48/h19-22,25-27,30,36,38-39,43H,18,23-24,28-29H2,1-17H3,(H,50,53)(H2,49,51,52)/t36-,38-,39-,43-/m1/s1.

What are the key properties of 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide?

3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide has a molecular weight of 954.88 g/mol, XLogP of 11.10, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[6-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-(3-chloropropoxy)-N,N-dimethylbenzamide is sourced from PubChem (CID 87407507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).