1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate

C54H61Cl2F7N6O18P2 — CID 158141455

IUPAC1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](NP(=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
InChIInChI=1S/C24H30ClFN3O9P.C21H21F5NO4P.C9H10ClFN2O5/c1-15(21(32)36-16-8-4-2-5-9-16)28-39(34,38-17-10-6-3-7-11-17)35-14-18-20(31)24(25,26)22(37-18)29-13-12-19(30)27-23(29)33;1-12(21(28)30-13-8-4-2-5-9-13)27-32(29,31-14-10-6-3-7-11-14)20-18(25)16(23)15(22)17(24)19(20)26;10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h3,6-7,10-13,15-16,18,20,22,31H,2,4-5,8-9,14H2,1H3,(H,28,34)(H,27,30,33);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,27,29);1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t15-,18+,20+,22+,24+,39?;12-,32?;4-,6-,7-,9-/m001/s1
InChIKeyFTZLDOHIWZCJLM-UJFOJKEKSA-N
MW1347.95 g/mol
LogP6.58
Rot. Bonds19

About 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate

1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate (PubChem CID 158141455) has the molecular formula C54H61Cl2F7N6O18P2 and a molecular weight of 1347.95 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
PubChem CID158141455
Molecular FormulaC54H61Cl2F7N6O18P2
Molecular Weight1347.95 g/mol
Exact Mass1346.28
IUPAC Name1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](NP(=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
InChIInChI=1S/C24H30ClFN3O9P.C21H21F5NO4P.C9H10ClFN2O5/c1-15(21(32)36-16-8-4-2-5-9-16)28-39(34,38-17-10-6-3-7-11-17)35-14-18-20(31)24(25,26)22(37-18)29-13-12-19(30)27-23(29)33;1-12(21(28)30-13-8-4-2-5-9-13)27-32(29,31-14-10-6-3-7-11-14)20-18(25)16(23)15(22)17(24)19(20)26;10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h3,6-7,10-13,15-16,18,20,22,31H,2,4-5,8-9,14H2,1H3,(H,28,34)(H,27,30,33);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,27,29);1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t15-,18+,20+,22+,24+,39?;12-,32?;4-,6-,7-,9-/m001/s1
InChIKeyFTZLDOHIWZCJLM-UJFOJKEKSA-N
XLogP6.58
TPSA327.36 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.95
LogP ≤ 56.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142418836
cyclobutyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556340
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91754658
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118125899
cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123733469
cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 66562108
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90044996
1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 160538568
(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 126618152
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123789736
cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123602950
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126556129

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate (CID 158141455) is 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](NP(=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FTZLDOHIWZCJLM-UJFOJKEKSA-N. The full InChI is InChI=1S/C24H30ClFN3O9P.C21H21F5NO4P.C9H10ClFN2O5/c1-15(21(32)36-16-8-4-2-5-9-16)28-39(34,38-17-10-6-3-7-11-17)35-14-18-20(31)24(25,26)22(37-18)29-13-12-19(30)27-23(29)33;1-12(21(28)30-13-8-4-2-5-9-13)27-32(29,31-14-10-6-3-7-11-14)20-18(25)16(23)15(22)17(24)19(20)26;10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h3,6-7,10-13,15-16,18,20,22,31H,2,4-5,8-9,14H2,1H3,(H,28,34)(H,27,30,33);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,27,29);1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t15-,18+,20+,22+,24+,39?;12-,32?;4-,6-,7-,9-/m001/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1347.95 g/mol, XLogP of 6.58, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158141455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).