9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one

C47H69N5O5SSi3 — CID 135474573

IUPAC9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NSC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H69N5O5SSi3/c1-44(2,3)59(10,11)54-31-36-38(56-60(12,13)45(4,5)6)39(57-61(14,15)46(7,8)9)42(55-36)52-32-48-37-40(52)49-43(50-41(37)53)51-58-47(33-25-19-16-20-26-33,34-27-21-17-22-28-34)35-29-23-18-24-30-35/h16-30,32,36,38-39,42H,31H2,1-15H3,(H2,49,50,51,53)/t36-,38-,39-,42-/m1/s1
InChIKeyBJFFHUSTXBBMFJ-CISTVLBBSA-N
MW900.42 g/mol
LogP11.87
Rot. Bonds14

About 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one

9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one (PubChem CID 135474573) has the molecular formula C47H69N5O5SSi3 and a molecular weight of 900.42 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one
PubChem CID135474573
Molecular FormulaC47H69N5O5SSi3
Molecular Weight900.42 g/mol
Exact Mass899.43
IUPAC Name9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NSC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H69N5O5SSi3/c1-44(2,3)59(10,11)54-31-36-38(56-60(12,13)45(4,5)6)39(57-61(14,15)46(7,8)9)42(55-36)52-32-48-37-40(52)49-43(50-41(37)53)51-58-47(33-25-19-16-20-26-33,34-27-21-17-22-28-34)35-29-23-18-24-30-35/h16-30,32,36,38-39,42H,31H2,1-15H3,(H2,49,50,51,53)/t36-,38-,39-,42-/m1/s1
InChIKeyBJFFHUSTXBBMFJ-CISTVLBBSA-N
XLogP11.87
TPSA112.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.42
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one (CID 135474573) is 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NSC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)[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 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one?
The InChIKey is BJFFHUSTXBBMFJ-CISTVLBBSA-N. The full InChI is InChI=1S/C47H69N5O5SSi3/c1-44(2,3)59(10,11)54-31-36-38(56-60(12,13)45(4,5)6)39(57-61(14,15)46(7,8)9)42(55-36)52-32-48-37-40(52)49-43(50-41(37)53)51-58-47(33-25-19-16-20-26-33,34-27-21-17-22-28-34)35-29-23-18-24-30-35/h16-30,32,36,38-39,42H,31H2,1-15H3,(H2,49,50,51,53)/t36-,38-,39-,42-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one?
9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one has a molecular weight of 900.42 g/mol, XLogP of 11.87, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one is sourced from PubChem (CID 135474573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).