1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione

C28H34N2O6Si — CID 15277628

IUPAC1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34N2O6Si/c1-5-17-28(34)22(19-31)35-25(30-18-16-23(32)29-26(30)33)24(28)36-37(27(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h5-16,18,22,24-25,31,34H,1,17,19H2,2-4H3,(H,29,32,33)/t22-,24+,25-,28+/m1/s1
InChIKeyGMWFWWOERILJDQ-YNNKJJCMSA-N
MW522.67 g/mol
LogP1.68
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 15277628) has the molecular formula C28H34N2O6Si and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID15277628
Molecular FormulaC28H34N2O6Si
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Name1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34N2O6Si/c1-5-17-28(34)22(19-31)35-25(30-18-16-23(32)29-26(30)33)24(28)36-37(27(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h5-16,18,22,24-25,31,34H,1,17,19H2,2-4H3,(H,29,32,33)/t22-,24+,25-,28+/m1/s1
InChIKeyGMWFWWOERILJDQ-YNNKJJCMSA-N
XLogP1.68
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101236673
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
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
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,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
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-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 126723758
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-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 11280520
3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal
CID 88658414

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione (CID 15277628) is 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione is C=CC[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GMWFWWOERILJDQ-YNNKJJCMSA-N. The full InChI is InChI=1S/C28H34N2O6Si/c1-5-17-28(34)22(19-31)35-25(30-18-16-23(32)29-26(30)33)24(28)36-37(27(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h5-16,18,22,24-25,31,34H,1,17,19H2,2-4H3,(H,29,32,33)/t22-,24+,25-,28+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 522.67 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15277628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).