1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione

C33H34N4O9Si — CID 11734981

IUPAC1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]2[C@@H]1OC(=O)N2OCc1ccccc1[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N4O9Si/c1-33(2,3)47(23-13-6-4-7-14-23,24-15-8-5-9-16-24)44-21-26-29-28(30(45-26)35-19-18-27(38)34-31(35)39)36(32(40)46-29)43-20-22-12-10-11-17-25(22)37(41)42/h4-19,26,28-30H,20-21H2,1-3H3,(H,34,38,39)/t26-,28-,29-,30-/m1/s1
InChIKeyZVEFASLQGALTQD-PYYPWFDZSA-N
MW658.74 g/mol
LogP3.24
Rot. Bonds10

About 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione (PubChem CID 11734981) has the molecular formula C33H34N4O9Si and a molecular weight of 658.74 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione
PubChem CID11734981
Molecular FormulaC33H34N4O9Si
Molecular Weight658.74 g/mol
Exact Mass658.21
IUPAC Name1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]2[C@@H]1OC(=O)N2OCc1ccccc1[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N4O9Si/c1-33(2,3)47(23-13-6-4-7-14-23,24-15-8-5-9-16-24)44-21-26-29-28(30(45-26)35-19-18-27(38)34-31(35)39)36(32(40)46-29)43-20-22-12-10-11-17-25(22)37(41)42/h4-19,26,28-30H,20-21H2,1-3H3,(H,34,38,39)/t26-,28-,29-,30-/m1/s1
InChIKeyZVEFASLQGALTQD-PYYPWFDZSA-N
XLogP3.24
TPSA155.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 135122087
1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione
CID 162409609
1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 21040862
1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 45140036
diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10817500
1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-3-diethoxyphosphorylprop-2-enoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162406848
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68905731
1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 22839277
[(2R,3R,4R,5S)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 11585039
[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione (CID 11734981) is 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]2[C@@H]1OC(=O)N2OCc1ccccc1[N+](=O)[O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione?
The InChIKey is ZVEFASLQGALTQD-PYYPWFDZSA-N. The full InChI is InChI=1S/C33H34N4O9Si/c1-33(2,3)47(23-13-6-4-7-14-23,24-15-8-5-9-16-24)44-21-26-29-28(30(45-26)35-19-18-27(38)34-31(35)39)36(32(40)46-29)43-20-22-12-10-11-17-25(22)37(41)42/h4-19,26,28-30H,20-21H2,1-3H3,(H,34,38,39)/t26-,28-,29-,30-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione has a molecular weight of 658.74 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11734981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).