[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate

C30H56FN2O9PSi — CID 170689260

IUPAC[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OCCOCCCCCCCCCCCCCCC[Si](C)(C)C)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C30H56FN2O9PSi/c1-24(28-26(34)22-27(41-28)33-23-25(31)29(35)32-30(33)36)42-43(37,38)40-20-19-39-18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-44(2,3)4/h23-24,26-28,34H,5-22H2,1-4H3,(H,37,38)(H,32,35,36)/t24-,26+,27-,28-/m1/s1
InChIKeyHKKYYAYYTKTJAR-KCPYNUOSSA-N
MW666.84 g/mol
LogP6.27
Rot. Bonds24

About [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate

[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate (PubChem CID 170689260) has the molecular formula C30H56FN2O9PSi and a molecular weight of 666.84 g/mol. Its IUPAC name is [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
PubChem CID170689260
Molecular FormulaC30H56FN2O9PSi
Molecular Weight666.84 g/mol
Exact Mass666.35
IUPAC Name[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OCCOCCCCCCCCCCCCCCC[Si](C)(C)C)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C30H56FN2O9PSi/c1-24(28-26(34)22-27(41-28)33-23-25(31)29(35)32-30(33)36)42-43(37,38)40-20-19-39-18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-44(2,3)4/h23-24,26-28,34H,5-22H2,1-4H3,(H,37,38)(H,32,35,36)/t24-,26+,27-,28-/m1/s1
InChIKeyHKKYYAYYTKTJAR-KCPYNUOSSA-N
XLogP6.27
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
CID 170689233
[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate
CID 162744801
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
CID 162744223
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate
CID 162744234
[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 170689111
[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(16,16,16-trifluorohexadecylsulfanyl)ethyl hydrogen phosphate
CID 170689183
[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate
CID 90045869
[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 170689150
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
CID 162744337
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate
CID 70467659
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate?
The IUPAC name of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate (CID 170689260) is [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate.
What is the SMILES notation for [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate?
The canonical SMILES for [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate is C[C@@H](OP(=O)(O)OCCOCCCCCCCCCCCCCCC[Si](C)(C)C)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate?
The InChIKey is HKKYYAYYTKTJAR-KCPYNUOSSA-N. The full InChI is InChI=1S/C30H56FN2O9PSi/c1-24(28-26(34)22-27(41-28)33-23-25(31)29(35)32-30(33)36)42-43(37,38)40-20-19-39-18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-44(2,3)4/h23-24,26-28,34H,5-22H2,1-4H3,(H,37,38)(H,32,35,36)/t24-,26+,27-,28-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate?
[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate has a molecular weight of 666.84 g/mol, XLogP of 6.27, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate is sourced from PubChem (CID 170689260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).