[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate

C25H32FN2O11PS — CID 90047860

IUPAC[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OCCCCCCSC(=O)OCc1ccccc1
InChIInChI=1S/C25H32FN2O11PS/c1-17(29)38-20-13-22(28-14-19(26)23(30)27-24(28)31)39-21(20)16-37-40(33,34)36-11-7-2-3-8-12-41-25(32)35-15-18-9-5-4-6-10-18/h4-6,9-10,14,20-22H,2-3,7-8,11-13,15-16H2,1H3,(H,33,34)(H,27,30,31)/t20-,21-,22-/m1/s1
InChIKeyGTCIPKNGPRANQE-YPAWHYETSA-N
MW618.57 g/mol
LogP3.66
Rot. Bonds15

About [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate

[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 90047860) has the molecular formula C25H32FN2O11PS and a molecular weight of 618.57 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
PubChem CID90047860
Molecular FormulaC25H32FN2O11PS
Molecular Weight618.57 g/mol
Exact Mass618.14
IUPAC Name[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OCCCCCCSC(=O)OCc1ccccc1
InChIInChI=1S/C25H32FN2O11PS/c1-17(29)38-20-13-22(28-14-19(26)23(30)27-24(28)31)39-21(20)16-37-40(33,34)36-11-7-2-3-8-12-41-25(32)35-15-18-9-5-4-6-10-18/h4-6,9-10,14,20-22H,2-3,7-8,11-13,15-16H2,1H3,(H,33,34)(H,27,30,31)/t20-,21-,22-/m1/s1
InChIKeyGTCIPKNGPRANQE-YPAWHYETSA-N
XLogP3.66
TPSA172.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate
CID 90045869
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate
CID 162744633
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[(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
[(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
[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 118682777
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
CID 162744223
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 158638730
benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199098
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate (CID 90047860) is [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OCCCCCCSC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?
The InChIKey is GTCIPKNGPRANQE-YPAWHYETSA-N. The full InChI is InChI=1S/C25H32FN2O11PS/c1-17(29)38-20-13-22(28-14-19(26)23(30)27-24(28)31)39-21(20)16-37-40(33,34)36-11-7-2-3-8-12-41-25(32)35-15-18-9-5-4-6-10-18/h4-6,9-10,14,20-22H,2-3,7-8,11-13,15-16H2,1H3,(H,33,34)(H,27,30,31)/t20-,21-,22-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 618.57 g/mol, XLogP of 3.66, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 90047860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).