tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate

C27H41FN2O10 — CID 88953514

IUPACtert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
SMILESCc1cn(C2O[C@H](COC3CCCCO3)[C@@H](OC3CCCCO3)[C@@H]2OC(=O)OC(C)(C)C)c(=O)n(CC[18F])c1=O
InChIInChI=1S/C27H41FN2O10/c1-17-15-30(25(32)29(12-11-28)23(17)31)24-22(39-26(33)40-27(2,3)4)21(38-20-10-6-8-14-35-20)18(37-24)16-36-19-9-5-7-13-34-19/h15,18-22,24H,5-14,16H2,1-4H3/t18-,19?,20?,21-,22+,24?/m1/s1/i28-1
InChIKeyGUKWMIAIILTDJW-KDKCSWLXSA-N
MW571.63 g/mol
LogP2.96
Rot. Bonds9

About tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate

tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate (PubChem CID 88953514) has the molecular formula C27H41FN2O10 and a molecular weight of 571.63 g/mol. Its IUPAC name is tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
PubChem CID88953514
Molecular FormulaC27H41FN2O10
Molecular Weight571.63 g/mol
Exact Mass571.28
IUPAC Nametert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
SMILESCc1cn(C2O[C@H](COC3CCCCO3)[C@@H](OC3CCCCO3)[C@@H]2OC(=O)OC(C)(C)C)c(=O)n(CC[18F])c1=O
InChIInChI=1S/C27H41FN2O10/c1-17-15-30(25(32)29(12-11-28)23(17)31)24-22(39-26(33)40-27(2,3)4)21(38-20-10-6-8-14-35-20)18(37-24)16-36-19-9-5-7-13-34-19/h15,18-22,24H,5-14,16H2,1-4H3/t18-,19?,20?,21-,22+,24?/m1/s1/i28-1
InChIKeyGUKWMIAIILTDJW-KDKCSWLXSA-N
XLogP2.96
TPSA125.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate with MolForge

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Related Compounds

2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate
CID 87267482
3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796569
3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796565
ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 52952607
[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate
CID 24796945
1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione
CID 143636481
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10409486
4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23518324
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)oxolan-3-yl] naphthalen-1-yl hydrogen phosphate
CID 70423813
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135545907
3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760587

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate (CID 88953514) is tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate is Cc1cn(C2O[C@H](COC3CCCCO3)[C@@H](OC3CCCCO3)[C@@H]2OC(=O)OC(C)(C)C)c(=O)n(CC[18F])c1=O.
What is the InChIKey of tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate?
The InChIKey is GUKWMIAIILTDJW-KDKCSWLXSA-N. The full InChI is InChI=1S/C27H41FN2O10/c1-17-15-30(25(32)29(12-11-28)23(17)31)24-22(39-26(33)40-27(2,3)4)21(38-20-10-6-8-14-35-20)18(37-24)16-36-19-9-5-7-13-34-19/h15,18-22,24H,5-14,16H2,1-4H3/t18-,19?,20?,21-,22+,24?/m1/s1/i28-1.
What are the key properties of tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate?
tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate has a molecular weight of 571.63 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate is sourced from PubChem (CID 88953514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).