[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

C31H51N5O6SSi2 — CID 11125268

IUPAC[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(C)c1
InChIInChI=1S/C31H51N5O6SSi2/c1-19-14-20(2)26(21(3)15-19)43(37,38)41-28-25-27(34-29(32)35-28)36(18-33-25)24-16-22(42-45(12,13)31(7,8)9)23(40-24)17-39-44(10,11)30(4,5)6/h14-15,18,22-24H,16-17H2,1-13H3,(H2,32,34,35)/t22-,23+,24+/m0/s1
InChIKeyCMHWWKXQDNEHBQ-RBZQAINGSA-N
MW678.02 g/mol
LogP6.80
Rot. Bonds9

About [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 11125268) has the molecular formula C31H51N5O6SSi2 and a molecular weight of 678.02 g/mol. Its IUPAC name is [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
PubChem CID11125268
Molecular FormulaC31H51N5O6SSi2
Molecular Weight678.02 g/mol
Exact Mass677.31
IUPAC Name[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(C)c1
InChIInChI=1S/C31H51N5O6SSi2/c1-19-14-20(2)26(21(3)15-19)43(37,38)41-28-25-27(34-29(32)35-28)36(18-33-25)24-16-22(42-45(12,13)31(7,8)9)23(40-24)17-39-44(10,11)30(4,5)6/h14-15,18,22-24H,16-17H2,1-13H3,(H2,32,34,35)/t22-,23+,24+/m0/s1
InChIKeyCMHWWKXQDNEHBQ-RBZQAINGSA-N
XLogP6.80
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.02
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (CID 11125268) is [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(C)c1.
What is the InChIKey of [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is CMHWWKXQDNEHBQ-RBZQAINGSA-N. The full InChI is InChI=1S/C31H51N5O6SSi2/c1-19-14-20(2)26(21(3)15-19)43(37,38)41-28-25-27(34-29(32)35-28)36(18-33-25)24-16-22(42-45(12,13)31(7,8)9)23(40-24)17-39-44(10,11)30(4,5)6/h14-15,18,22-24H,16-17H2,1-13H3,(H2,32,34,35)/t22-,23+,24+/m0/s1.
What are the key properties of [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 678.02 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 11125268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).