4-[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]phenol

C41H66N6O5Si3 — CID 67455784

IUPAC4-[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]phenol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccc(O)cc4)cc3)nc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H66N6O5Si3/c1-39(2,3)53(10,11)49-25-31-33(51-54(12,13)40(4,5)6)34(52-55(14,15)41(7,8)9)37(50-31)47-36-32(35(42)44-26-45-36)46-38(47)43-24-27-16-18-28(19-17-27)29-20-22-30(48)23-21-29/h16-23,26,31,33-34,37,48H,24-25H2,1-15H3,(H,43,46)(H2,42,44,45)/t31-,33-,34-,37-/m1/s1
InChIKeyCHJKSMWWOZXVOM-SPBWOXKUSA-N
MW807.27 g/mol
LogP10.09
Rot. Bonds12

About 4-[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]phenol

4-[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]phenol (PubChem CID 67455784) has the molecular formula C41H66N6O5Si3 and a molecular weight of 807.27 g/mol. Its IUPAC name is 4-[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]phenol.

Molecular Properties

Compound Name4-[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]phenol
PubChem CID67455784
Molecular FormulaC41H66N6O5Si3
Molecular Weight807.27 g/mol
Exact Mass806.44
IUPAC Name4-[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]phenol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccc(O)cc4)cc3)nc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H66N6O5Si3/c1-39(2,3)53(10,11)49-25-31-33(51-54(12,13)40(4,5)6)34(52-55(14,15)41(7,8)9)37(50-31)47-36-32(35(42)44-26-45-36)46-38(47)43-24-27-16-18-28(19-17-27)29-20-22-30(48)23-21-29/h16-23,26,31,33-34,37,48H,24-25H2,1-15H3,(H,43,46)(H2,42,44,45)/t31-,33-,34-,37-/m1/s1
InChIKeyCHJKSMWWOZXVOM-SPBWOXKUSA-N
XLogP10.09
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.27
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[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]phenol with MolForge

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Related Compounds

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
9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-8-fluoropurin-6-amine
CID 23656642
9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-8-N-(9H-fluoren-2-yl)purine-6,8-diamine
CID 101179332
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(2R,5R)-2-[6-amino-8-[[4-(3-ethoxyphenyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67455368
N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 135015311
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]purin-6-amine
CID 175677046
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460484
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] butanoate
CID 146018021

Frequently Asked Questions

What is the IUPAC name of 4-[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]phenol?
The IUPAC name of 4-[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]phenol (CID 67455784) is 4-[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]phenol.
What is the SMILES notation for 4-[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]phenol?
The canonical SMILES for 4-[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]phenol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccc(O)cc4)cc3)nc3c(N)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 4-[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]phenol?
The InChIKey is CHJKSMWWOZXVOM-SPBWOXKUSA-N. The full InChI is InChI=1S/C41H66N6O5Si3/c1-39(2,3)53(10,11)49-25-31-33(51-54(12,13)40(4,5)6)34(52-55(14,15)41(7,8)9)37(50-31)47-36-32(35(42)44-26-45-36)46-38(47)43-24-27-16-18-28(19-17-27)29-20-22-30(48)23-21-29/h16-23,26,31,33-34,37,48H,24-25H2,1-15H3,(H,43,46)(H2,42,44,45)/t31-,33-,34-,37-/m1/s1.
What are the key properties of 4-[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]phenol?
4-[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]phenol has a molecular weight of 807.27 g/mol, XLogP of 10.09, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]phenol is sourced from PubChem (CID 67455784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).