9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one

C42H48N4O3SSi2 — CID 135446090

IUPAC9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](OC[C@H]1SC(n2cnc3c(=O)[nH]cnc32)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H48N4O3SSi2/c1-41(2,3)51(31-19-11-7-12-20-31,32-21-13-8-14-22-32)48-27-35-36(50-40(35)46-30-45-37-38(46)43-29-44-39(37)47)28-49-52(42(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,29-30,35-36,40H,27-28H2,1-6H3,(H,43,44,47)/t35-,36-,40?/m1/s1
InChIKeyAICGGOOBGAAVKX-OKDIQVCYSA-N
MW745.11 g/mol
LogP6.50
Rot. Bonds11

About 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one

9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one (PubChem CID 135446090) has the molecular formula C42H48N4O3SSi2 and a molecular weight of 745.11 g/mol. Its IUPAC name is 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one
PubChem CID135446090
Molecular FormulaC42H48N4O3SSi2
Molecular Weight745.11 g/mol
Exact Mass744.30
IUPAC Name9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](OC[C@H]1SC(n2cnc3c(=O)[nH]cnc32)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H48N4O3SSi2/c1-41(2,3)51(31-19-11-7-12-20-31,32-21-13-8-14-22-32)48-27-35-36(50-40(35)46-30-45-37-38(46)43-29-44-39(37)47)28-49-52(42(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,29-30,35-36,40H,27-28H2,1-6H3,(H,43,44,47)/t35-,36-,40?/m1/s1
InChIKeyAICGGOOBGAAVKX-OKDIQVCYSA-N
XLogP6.50
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.11
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one (CID 135446090) is 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](OC[C@H]1SC(n2cnc3c(=O)[nH]cnc32)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one?
The InChIKey is AICGGOOBGAAVKX-OKDIQVCYSA-N. The full InChI is InChI=1S/C42H48N4O3SSi2/c1-41(2,3)51(31-19-11-7-12-20-31,32-21-13-8-14-22-32)48-27-35-36(50-40(35)46-30-45-37-38(46)43-29-44-39(37)47)28-49-52(42(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,29-30,35-36,40H,27-28H2,1-6H3,(H,43,44,47)/t35-,36-,40?/m1/s1.
What are the key properties of 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one?
9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one has a molecular weight of 745.11 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135446090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).