1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione

C21H42N2O9Si3 — CID 22217424

IUPAC1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(O)[C@@H](C(O)O[Si](C)(C)C)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)O[Si](C)(C)C
InChIInChI=1S/C21H42N2O9Si3/c1-19(2,3)35(10,11)32-20(27)15(16(25)30-33(4,5)6)29-17(21(20,28)31-34(7,8)9)23-13-12-14(24)22-18(23)26/h12-13,15-17,25,27-28H,1-11H3,(H,22,24,26)/t15-,16?,17-,20+,21-/m1/s1
InChIKeyJWQVNXDRTUENEP-UGTZNDKLSA-N
MW550.83 g/mol
LogP1.85
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22217424) has the molecular formula C21H42N2O9Si3 and a molecular weight of 550.83 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22217424
Molecular FormulaC21H42N2O9Si3
Molecular Weight550.83 g/mol
Exact Mass550.22
IUPAC Name1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(O)[C@@H](C(O)O[Si](C)(C)C)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)O[Si](C)(C)C
InChIInChI=1S/C21H42N2O9Si3/c1-19(2,3)35(10,11)32-20(27)15(16(25)30-33(4,5)6)29-17(21(20,28)31-34(7,8)9)23-13-12-14(24)22-18(23)26/h12-13,15-17,25,27-28H,1-11H3,(H,22,24,26)/t15-,16?,17-,20+,21-/m1/s1
InChIKeyJWQVNXDRTUENEP-UGTZNDKLSA-N
XLogP1.85
TPSA152.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.83
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
2-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 135122046
(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
CID 102222535
1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 58227020
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857
1-[(2R,3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10571270
[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-hydroxy-2-[(1R)-1-hydroxyethyl]oxolan-3-yl] dihydrogen phosphate
CID 155765083
1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 141489547
1-[(2R,3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-5-oxo-3,4,7,7a-tetrahydro-2H-furo[2,3-c]pyran-2-yl]pyrimidine-2,4-dione
CID 10668565
1-[(2R,3R,4R,5R)-3-(ethoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16757123
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57337248
1-[(2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 57150410

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione (CID 22217424) is 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)O[C@@]1(O)[C@@H](C(O)O[Si](C)(C)C)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)O[Si](C)(C)C.
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JWQVNXDRTUENEP-UGTZNDKLSA-N. The full InChI is InChI=1S/C21H42N2O9Si3/c1-19(2,3)35(10,11)32-20(27)15(16(25)30-33(4,5)6)29-17(21(20,28)31-34(7,8)9)23-13-12-14(24)22-18(23)26/h12-13,15-17,25,27-28H,1-11H3,(H,22,24,26)/t15-,16?,17-,20+,21-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 550.83 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[hydroxy(trimethylsilyloxy)methyl]-3-trimethylsilyloxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22217424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).