9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine

C28H32N8OSi — CID 25150283

IUPAC9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](N=[N+]=[N-])C[C@@]2(n3cnc4c(N)ncnc43)C[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N8OSi/c1-27(2,3)38(19-10-6-4-7-11-19,20-12-8-5-9-13-20)37-16-21-22-14-28(22,15-23(21)34-35-30)36-18-33-24-25(29)31-17-32-26(24)36/h4-13,17-18,21-23H,14-16H2,1-3H3,(H2,29,31,32)/t21-,22-,23-,28-/m0/s1
InChIKeySOQIVGGJFAWXAE-AMZZYFJHSA-N
MW524.71 g/mol
LogP4.40
Rot. Bonds7

About 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine

9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine (PubChem CID 25150283) has the molecular formula C28H32N8OSi and a molecular weight of 524.71 g/mol. Its IUPAC name is 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine.

Molecular Properties

Compound Name9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine
PubChem CID25150283
Molecular FormulaC28H32N8OSi
Molecular Weight524.71 g/mol
Exact Mass524.25
IUPAC Name9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](N=[N+]=[N-])C[C@@]2(n3cnc4c(N)ncnc43)C[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N8OSi/c1-27(2,3)38(19-10-6-4-7-11-19,20-12-8-5-9-13-20)37-16-21-22-14-28(22,15-23(21)34-35-30)36-18-33-24-25(29)31-17-32-26(24)36/h4-13,17-18,21-23H,14-16H2,1-3H3,(H2,29,31,32)/t21-,22-,23-,28-/m0/s1
InChIKeySOQIVGGJFAWXAE-AMZZYFJHSA-N
XLogP4.40
TPSA127.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine?
The IUPAC name of 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine (CID 25150283) is 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine.
What is the SMILES notation for 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine?
The canonical SMILES for 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine is CC(C)(C)[Si](OC[C@@H]1[C@@H](N=[N+]=[N-])C[C@@]2(n3cnc4c(N)ncnc43)C[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine?
The InChIKey is SOQIVGGJFAWXAE-AMZZYFJHSA-N. The full InChI is InChI=1S/C28H32N8OSi/c1-27(2,3)38(19-10-6-4-7-11-19,20-12-8-5-9-13-20)37-16-21-22-14-28(22,15-23(21)34-35-30)36-18-33-24-25(29)31-17-32-26(24)36/h4-13,17-18,21-23H,14-16H2,1-3H3,(H2,29,31,32)/t21-,22-,23-,28-/m0/s1.
What are the key properties of 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine?
9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine has a molecular weight of 524.71 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3S,4S,5S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[3.1.0]hexanyl]purin-6-amine is sourced from PubChem (CID 25150283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).