[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol

C26H32N6OSSi — CID 57006401

IUPAC[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)[C@H]1CC[C@@H](n2cnc3c(N)nc(N)nc32)S1
InChIInChI=1S/C26H32N6OSSi/c1-26(2,3)35(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24(33)19-14-15-20(34-19)32-16-29-21-22(27)30-25(28)31-23(21)32/h4-13,16,19-20,24,33H,14-15H2,1-3H3,(H4,27,28,30,31)/t19-,20+,24?/m1/s1
InChIKeyKGPNAWZPXRHMKF-HVUWCZLESA-N
MW504.74 g/mol
LogP3.35
Rot. Bonds5

About [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol

[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol (PubChem CID 57006401) has the molecular formula C26H32N6OSSi and a molecular weight of 504.74 g/mol. Its IUPAC name is [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol.

Molecular Properties

Compound Name[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol
PubChem CID57006401
Molecular FormulaC26H32N6OSSi
Molecular Weight504.74 g/mol
Exact Mass504.21
IUPAC Name[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)[C@H]1CC[C@@H](n2cnc3c(N)nc(N)nc32)S1
InChIInChI=1S/C26H32N6OSSi/c1-26(2,3)35(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24(33)19-14-15-20(34-19)32-16-29-21-22(27)30-25(28)31-23(21)32/h4-13,16,19-20,24,33H,14-15H2,1-3H3,(H4,27,28,30,31)/t19-,20+,24?/m1/s1
InChIKeyKGPNAWZPXRHMKF-HVUWCZLESA-N
XLogP3.35
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.74
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol?
The IUPAC name of [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol (CID 57006401) is [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol.
What is the SMILES notation for [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol?
The canonical SMILES for [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol is CC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)[C@H]1CC[C@@H](n2cnc3c(N)nc(N)nc32)S1.
What is the InChIKey of [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol?
The InChIKey is KGPNAWZPXRHMKF-HVUWCZLESA-N. The full InChI is InChI=1S/C26H32N6OSSi/c1-26(2,3)35(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24(33)19-14-15-20(34-19)32-16-29-21-22(27)30-25(28)31-23(21)32/h4-13,16,19-20,24,33H,14-15H2,1-3H3,(H4,27,28,30,31)/t19-,20+,24?/m1/s1.
What are the key properties of [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol?
[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol has a molecular weight of 504.74 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol is sourced from PubChem (CID 57006401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).