N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide

C38H31FN4O7S — CID 175971418

IUPACN-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
SMILESN#C[C@]1(COCc2ccccc2)O[C@@H](n2cc(F)c(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H31FN4O7S/c39-30-21-43(36(45)42-33(30)41-34(44)28-17-9-3-10-18-28)35-31(49-37(51)48-29-19-11-4-12-20-29)32(47-23-27-15-7-2-8-16-27)38(24-40,50-35)25-46-22-26-13-5-1-6-14-26/h1-21,31-32,35H,22-23,25H2,(H,41,42,44,45)/t31-,32+,35-,38-/m1/s1
InChIKeyLXEZWPAENITBQZ-ZMJXRAAGSA-N
MW706.75 g/mol
LogP5.98
Rot. Bonds12

About N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide (PubChem CID 175971418) has the molecular formula C38H31FN4O7S and a molecular weight of 706.75 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
PubChem CID175971418
Molecular FormulaC38H31FN4O7S
Molecular Weight706.75 g/mol
Exact Mass706.19
IUPAC NameN-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
SMILESN#C[C@]1(COCc2ccccc2)O[C@@H](n2cc(F)c(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H31FN4O7S/c39-30-21-43(36(45)42-33(30)41-34(44)28-17-9-3-10-18-28)35-31(49-37(51)48-29-19-11-4-12-20-29)32(47-23-27-15-7-2-8-16-27)38(24-40,50-35)25-46-22-26-13-5-1-6-14-26/h1-21,31-32,35H,22-23,25H2,(H,41,42,44,45)/t31-,32+,35-,38-/m1/s1
InChIKeyLXEZWPAENITBQZ-ZMJXRAAGSA-N
XLogP5.98
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10676307
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68717115
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 46876631
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160203
1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 170172500
4-benzamido-N-[(4-chlorophenyl)methyl]-5-fluoro-2-oxopyrimidine-1-carboxamide
CID 58138357
propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142303948
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
CID 54533827
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide (CID 175971418) is N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide is N#C[C@]1(COCc2ccccc2)O[C@@H](n2cc(F)c(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is LXEZWPAENITBQZ-ZMJXRAAGSA-N. The full InChI is InChI=1S/C38H31FN4O7S/c39-30-21-43(36(45)42-33(30)41-34(44)28-17-9-3-10-18-28)35-31(49-37(51)48-29-19-11-4-12-20-29)32(47-23-27-15-7-2-8-16-27)38(24-40,50-35)25-46-22-26-13-5-1-6-14-26/h1-21,31-32,35H,22-23,25H2,(H,41,42,44,45)/t31-,32+,35-,38-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 706.75 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 175971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).