(2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol

C39H43N3O4Si — CID 44518551

IUPAC(2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43N3O4Si/c1-39(2,3)47(32-20-12-6-13-21-32,33-22-14-7-15-23-33)45-28-34-35(43)36(44)37(46-34)31-24-40-38(41-25-31)42(26-29-16-8-4-9-17-29)27-30-18-10-5-11-19-30/h4-25,34-37,43-44H,26-28H2,1-3H3/t34-,35-,36-,37+/m1/s1
InChIKeyPMJYACSCRBKCSS-BWFYGAPHSA-N
MW645.88 g/mol
LogP5.42
Rot. Bonds11

About (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol

(2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol (PubChem CID 44518551) has the molecular formula C39H43N3O4Si and a molecular weight of 645.88 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol
PubChem CID44518551
Molecular FormulaC39H43N3O4Si
Molecular Weight645.88 g/mol
Exact Mass645.30
IUPAC Name(2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43N3O4Si/c1-39(2,3)47(32-20-12-6-13-21-32,33-22-14-7-15-23-33)45-28-34-35(43)36(44)37(46-34)31-24-40-38(41-25-31)42(26-29-16-8-4-9-17-29)27-30-18-10-5-11-19-30/h4-25,34-37,43-44H,26-28H2,1-3H3/t34-,35-,36-,37+/m1/s1
InChIKeyPMJYACSCRBKCSS-BWFYGAPHSA-N
XLogP5.42
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.88
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol (CID 44518551) is (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol is CC(C)(C)[Si](OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol?
The InChIKey is PMJYACSCRBKCSS-BWFYGAPHSA-N. The full InChI is InChI=1S/C39H43N3O4Si/c1-39(2,3)47(32-20-12-6-13-21-32,33-22-14-7-15-23-33)45-28-34-35(43)36(44)37(46-34)31-24-40-38(41-25-31)42(26-29-16-8-4-9-17-29)27-30-18-10-5-11-19-30/h4-25,34-37,43-44H,26-28H2,1-3H3/t34-,35-,36-,37+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol?
(2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol has a molecular weight of 645.88 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolane-3,4-diol is sourced from PubChem (CID 44518551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).