1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione

C26H33IN2O4Si — CID 70229761

IUPAC1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione
SMILESC[C@H]1O[C@@H](N2CC(C)(I)C(=O)NC2=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33IN2O4Si/c1-18-21(16-22(32-18)29-17-26(5,27)23(30)28-24(29)31)33-34(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22H,16-17H2,1-5H3,(H,28,30,31)/t18-,21+,22-,26?/m1/s1
InChIKeyUPSNAGWYVLAACG-VBAGLBJESA-N
MW592.55 g/mol
LogP3.81
Rot. Bonds5

About 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione

1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 70229761) has the molecular formula C26H33IN2O4Si and a molecular weight of 592.55 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione
PubChem CID70229761
Molecular FormulaC26H33IN2O4Si
Molecular Weight592.55 g/mol
Exact Mass592.13
IUPAC Name1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione
SMILESC[C@H]1O[C@@H](N2CC(C)(I)C(=O)NC2=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33IN2O4Si/c1-18-21(16-22(32-18)29-17-26(5,27)23(30)28-24(29)31)33-34(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22H,16-17H2,1-5H3,(H,28,30,31)/t18-,21+,22-,26?/m1/s1
InChIKeyUPSNAGWYVLAACG-VBAGLBJESA-N
XLogP3.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]-1,3-diazinane-2,4-dione
CID 138059438
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11374969
3'-O-(t-Butyldiphenylsilyl)-5'-Deoxy-5'-Iodothymidine
CID 10930007
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
5'-O-amino-3'-O-(t-butyldiphenylsilyl)thymidine
CID 15747245
3'-O-(t-Butyldiphenylsilyl)-5'-Deoxy-5'-C-Allylthymidine
CID 18658709
1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22969658
1-[(2R,5R)-5-(aminooxymethyl)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57030602
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57313403
1-[(2R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69100760
1-[(2R,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69101663
((2R,4S,5R)-4-(tert-butyldiphenylsilyloxy)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione
CID 71650464

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione (CID 70229761) is 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione is C[C@H]1O[C@@H](N2CC(C)(I)C(=O)NC2=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is UPSNAGWYVLAACG-VBAGLBJESA-N. The full InChI is InChI=1S/C26H33IN2O4Si/c1-18-21(16-22(32-18)29-17-26(5,27)23(30)28-24(29)31)33-34(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22H,16-17H2,1-5H3,(H,28,30,31)/t18-,21+,22-,26?/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione?
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 592.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 70229761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).