1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione

C30H44F2N4O6Si — CID 159454121

IUPAC1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
SMILESCC[C@@]12C[C@@H]1[C@@H](n1ccc(=O)[nH]c1=O)[C@H](F)[C@@H]2O.CC[C@@]12C[C@@H]1[C@@H](n1ccc(=O)[nH]c1=O)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29FN2O3Si.C12H15FN2O3/c1-7-18-10-11(18)14(21-9-8-12(22)20-16(21)23)13(19)15(18)24-25(5,6)17(2,3)4;1-2-12-5-6(12)9(8(13)10(12)17)15-4-3-7(16)14-11(15)18/h8-9,11,13-15H,7,10H2,1-6H3,(H,20,22,23);3-4,6,8-10,17H,2,5H2,1H3,(H,14,16,18)/t11-,13+,14-,15+,18-;6-,8+,9-,10+,12-/m11/s1
InChIKeyLTTCUAJVLAWPQK-XIDYSKJZSA-N
MW622.79 g/mol
LogP3.44
Rot. Bonds6

About 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione

1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione (PubChem CID 159454121) has the molecular formula C30H44F2N4O6Si and a molecular weight of 622.79 g/mol. Its IUPAC name is 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
PubChem CID159454121
Molecular FormulaC30H44F2N4O6Si
Molecular Weight622.79 g/mol
Exact Mass622.30
IUPAC Name1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
SMILESCC[C@@]12C[C@@H]1[C@@H](n1ccc(=O)[nH]c1=O)[C@H](F)[C@@H]2O.CC[C@@]12C[C@@H]1[C@@H](n1ccc(=O)[nH]c1=O)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29FN2O3Si.C12H15FN2O3/c1-7-18-10-11(18)14(21-9-8-12(22)20-16(21)23)13(19)15(18)24-25(5,6)17(2,3)4;1-2-12-5-6(12)9(8(13)10(12)17)15-4-3-7(16)14-11(15)18/h8-9,11,13-15H,7,10H2,1-6H3,(H,20,22,23);3-4,6,8-10,17H,2,5H2,1H3,(H,14,16,18)/t11-,13+,14-,15+,18-;6-,8+,9-,10+,12-/m11/s1
InChIKeyLTTCUAJVLAWPQK-XIDYSKJZSA-N
XLogP3.44
TPSA139.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

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
1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 89154951
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-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
1-[(3S,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1,4-dioxaspiro[2.4]heptan-5-yl]pyrimidine-2,4-dione
CID 71566881
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681
1-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57148783
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 157163438
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione (CID 159454121) is 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione is CC[C@@]12C[C@@H]1[C@@H](n1ccc(=O)[nH]c1=O)[C@H](F)[C@@H]2O.CC[C@@]12C[C@@H]1[C@@H](n1ccc(=O)[nH]c1=O)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione?
The InChIKey is LTTCUAJVLAWPQK-XIDYSKJZSA-N. The full InChI is InChI=1S/C18H29FN2O3Si.C12H15FN2O3/c1-7-18-10-11(18)14(21-9-8-12(22)20-16(21)23)13(19)15(18)24-25(5,6)17(2,3)4;1-2-12-5-6(12)9(8(13)10(12)17)15-4-3-7(16)14-11(15)18/h8-9,11,13-15H,7,10H2,1-6H3,(H,20,22,23);3-4,6,8-10,17H,2,5H2,1H3,(H,14,16,18)/t11-,13+,14-,15+,18-;6-,8+,9-,10+,12-/m11/s1.
What are the key properties of 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione?
1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione has a molecular weight of 622.79 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione is sourced from PubChem (CID 159454121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).