1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H33N3O5Si — CID 15747245

IUPAC1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CON)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H33N3O5Si/c1-18-16-29(25(31)28-24(18)30)23-15-21(22(33-23)17-32-27)34-35(26(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,21-23H,15,17,27H2,1-4H3,(H,28,30,31)/t21-,22+,23+/m0/s1
InChIKeyRTJXQKPNRCJIFF-YTFSRNRJSA-N
MW495.65 g/mol
LogP1.97
Rot. Bonds7

About 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15747245) has the molecular formula C26H33N3O5Si and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID15747245
Molecular FormulaC26H33N3O5Si
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CON)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H33N3O5Si/c1-18-16-29(25(31)28-24(18)30)23-15-21(22(33-23)17-32-27)34-35(26(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,21-23H,15,17,27H2,1-4H3,(H,28,30,31)/t21-,22+,23+/m0/s1
InChIKeyRTJXQKPNRCJIFF-YTFSRNRJSA-N
XLogP1.97
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 15747245) is 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CON)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RTJXQKPNRCJIFF-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H33N3O5Si/c1-18-16-29(25(31)28-24(18)30)23-15-21(22(33-23)17-32-27)34-35(26(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,21-23H,15,17,27H2,1-4H3,(H,28,30,31)/t21-,22+,23+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 495.65 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15747245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).