1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate

C79H91Cl3N7O24P3 — CID 162021481

IUPAC1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCC(C)P(=O)(N[C@@H](C)C(=O)OC1CCCC1)Oc1cccc2ccccc12.C[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OC1CCCC1.C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C#CCl)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C#CCl)c(=O)[nH]1
InChIInChI=1S/C29H31ClN3O10P.C21H28NO4P.C18H21ClNO4P.C11H11ClN2O6/c1-18(26(36)41-20-9-3-4-10-20)32-44(39,43-22-12-6-8-19-7-2-5-11-21(19)22)40-17-23-25(35)29(38,14-15-30)27(42-23)33-16-13-24(34)31-28(33)37;1-15(2)27(24,22-16(3)21(23)25-18-11-5-6-12-18)26-20-14-8-10-17-9-4-7-13-19(17)20;1-13(18(21)23-15-9-3-4-10-15)20-25(19,22)24-17-12-6-8-14-7-2-5-11-16(14)17;12-3-2-11(19)8(17)6(5-15)20-9(11)14-4-1-7(16)13-10(14)18/h2,5-8,11-13,16,18,20,23,25,27,35,38H,3-4,9-10,17H2,1H3,(H,32,39)(H,31,34,37);4,7-10,13-16,18H,5-6,11-12H2,1-3H3,(H,22,24);2,5-8,11-13,15H,3-4,9-10H2,1H3,(H,20,22);1,4,6,8-9,15,17,19H,5H2,(H,13,16,18)/t18-,23+,25+,27+,29+,44?;16-,27?;13-,25?;6-,8-,9-,11-/m0001/s1
InChIKeyYUUPKQSGROEYSD-KYEMESHLSA-N
MW1721.90 g/mol
LogP10.58
Rot. Bonds25

About 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate

1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate (PubChem CID 162021481) has the molecular formula C79H91Cl3N7O24P3 and a molecular weight of 1721.90 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate
PubChem CID162021481
Molecular FormulaC79H91Cl3N7O24P3
Molecular Weight1721.90 g/mol
Exact Mass1719.44
IUPAC Name1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCC(C)P(=O)(N[C@@H](C)C(=O)OC1CCCC1)Oc1cccc2ccccc12.C[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OC1CCCC1.C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C#CCl)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C#CCl)c(=O)[nH]1
InChIInChI=1S/C29H31ClN3O10P.C21H28NO4P.C18H21ClNO4P.C11H11ClN2O6/c1-18(26(36)41-20-9-3-4-10-20)32-44(39,43-22-12-6-8-19-7-2-5-11-21(19)22)40-17-23-25(35)29(38,14-15-30)27(42-23)33-16-13-24(34)31-28(33)37;1-15(2)27(24,22-16(3)21(23)25-18-11-5-6-12-18)26-20-14-8-10-17-9-4-7-13-19(17)20;1-13(18(21)23-15-9-3-4-10-15)20-25(19,22)24-17-12-6-8-14-7-2-5-11-16(14)17;12-3-2-11(19)8(17)6(5-15)20-9(11)14-4-1-7(16)13-10(14)18/h2,5-8,11-13,16,18,20,23,25,27,35,38H,3-4,9-10,17H2,1H3,(H,32,39)(H,31,34,37);4,7-10,13-16,18H,5-6,11-12H2,1-3H3,(H,22,24);2,5-8,11-13,15H,3-4,9-10H2,1H3,(H,20,22);1,4,6,8-9,15,17,19H,5H2,(H,13,16,18)/t18-,23+,25+,27+,29+,44?;16-,27?;13-,25?;6-,8-,9-,11-/m0001/s1
InChIKeyYUUPKQSGROEYSD-KYEMESHLSA-N
XLogP10.58
TPSA432.45 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.90
LogP ≤ 510.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 89470886
cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123602950
2,2-dimethylpropyl (2S)-2-[[[(2R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123518025
pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 89470992
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 126629619
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
methyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 71542784
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71542964
cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123733469
butyl (2S)-2-[[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 58436901
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
butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66576119

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate (CID 162021481) is 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate is CC(C)P(=O)(N[C@@H](C)C(=O)OC1CCCC1)Oc1cccc2ccccc12.C[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OC1CCCC1.C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C#CCl)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C#CCl)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate?
The InChIKey is YUUPKQSGROEYSD-KYEMESHLSA-N. The full InChI is InChI=1S/C29H31ClN3O10P.C21H28NO4P.C18H21ClNO4P.C11H11ClN2O6/c1-18(26(36)41-20-9-3-4-10-20)32-44(39,43-22-12-6-8-19-7-2-5-11-21(19)22)40-17-23-25(35)29(38,14-15-30)27(42-23)33-16-13-24(34)31-28(33)37;1-15(2)27(24,22-16(3)21(23)25-18-11-5-6-12-18)26-20-14-8-10-17-9-4-7-13-19(17)20;1-13(18(21)23-15-9-3-4-10-15)20-25(19,22)24-17-12-6-8-14-7-2-5-11-16(14)17;12-3-2-11(19)8(17)6(5-15)20-9(11)14-4-1-7(16)13-10(14)18/h2,5-8,11-13,16,18,20,23,25,27,35,38H,3-4,9-10,17H2,1H3,(H,32,39)(H,31,34,37);4,7-10,13-16,18H,5-6,11-12H2,1-3H3,(H,22,24);2,5-8,11-13,15H,3-4,9-10H2,1H3,(H,20,22);1,4,6,8-9,15,17,19H,5H2,(H,13,16,18)/t18-,23+,25+,27+,29+,44?;16-,27?;13-,25?;6-,8-,9-,11-/m0001/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate?
1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate has a molecular weight of 1721.90 g/mol, XLogP of 10.58, 25 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate is sourced from PubChem (CID 162021481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).