[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate

C70H79Cl7N12O23S3 — CID 157101774

IUPAC[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(=O)OC[C@@H]1OC(n2ccc(N)nc2=O)CS1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Nc1ccn(C2CS[C@H](CO)O2)c(=O)n1)OCC(Cl)(Cl)Cl.O=C(Nc1ccn(C2CS[C@H](COC(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C34H48N4O5S.C18H15Cl3N4O9S.C11H12Cl3N3O5S.C7H4ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(39)36-25-21-23-32(40)42-27-33-43-31(28-44-33)38-26-24-29(35)37-34(38)41;19-18(20,21)9-32-16(27)23-12-5-6-24(15(26)22-12)13-8-35-14(34-13)7-31-17(28)33-11-3-1-10(2-4-11)25(29)30;12-11(13,14)5-21-10(20)16-6-1-2-17(9(19)15-6)7-4-23-8(3-18)22-7;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h3-4,6-7,9-10,12-13,15-16,18-19,24,26,31,33H,2,5,8,11,14,17,20-23,25,27-28H2,1H3,(H,36,39)(H2,35,37,41);1-6,13-14H,7-9H2,(H,22,23,26,27);1-2,7-8,18H,3-5H2,(H,15,16,19,20);1-4H/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;;;/t31?,33-;13?,14-;7?,8-;/m111./s1
InChIKeyAFVOIPOTURWQKD-VLECJUQZSA-N
MW1800.83 g/mol
LogP14.28
Rot. Bonds34

About [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate

[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 157101774) has the molecular formula C70H79Cl7N12O23S3 and a molecular weight of 1800.83 g/mol. Its IUPAC name is [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID157101774
Molecular FormulaC70H79Cl7N12O23S3
Molecular Weight1800.83 g/mol
Exact Mass1796.24
IUPAC Name[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(=O)OC[C@@H]1OC(n2ccc(N)nc2=O)CS1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Nc1ccn(C2CS[C@H](CO)O2)c(=O)n1)OCC(Cl)(Cl)Cl.O=C(Nc1ccn(C2CS[C@H](COC(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C34H48N4O5S.C18H15Cl3N4O9S.C11H12Cl3N3O5S.C7H4ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(39)36-25-21-23-32(40)42-27-33-43-31(28-44-33)38-26-24-29(35)37-34(38)41;19-18(20,21)9-32-16(27)23-12-5-6-24(15(26)22-12)13-8-35-14(34-13)7-31-17(28)33-11-3-1-10(2-4-11)25(29)30;12-11(13,14)5-21-10(20)16-6-1-2-17(9(19)15-6)7-4-23-8(3-18)22-7;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h3-4,6-7,9-10,12-13,15-16,18-19,24,26,31,33H,2,5,8,11,14,17,20-23,25,27-28H2,1H3,(H,36,39)(H2,35,37,41);1-6,13-14H,7-9H2,(H,22,23,26,27);1-2,7-8,18H,3-5H2,(H,15,16,19,20);1-4H/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;;;/t31?,33-;13?,14-;7?,8-;/m111./s1
InChIKeyAFVOIPOTURWQKD-VLECJUQZSA-N
XLogP14.28
TPSA458.78 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.83
LogP ≤ 514.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate (CID 157101774) is [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(=O)OC[C@@H]1OC(n2ccc(N)nc2=O)CS1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Nc1ccn(C2CS[C@H](CO)O2)c(=O)n1)OCC(Cl)(Cl)Cl.O=C(Nc1ccn(C2CS[C@H](COC(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is AFVOIPOTURWQKD-VLECJUQZSA-N. The full InChI is InChI=1S/C34H48N4O5S.C18H15Cl3N4O9S.C11H12Cl3N3O5S.C7H4ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(39)36-25-21-23-32(40)42-27-33-43-31(28-44-33)38-26-24-29(35)37-34(38)41;19-18(20,21)9-32-16(27)23-12-5-6-24(15(26)22-12)13-8-35-14(34-13)7-31-17(28)33-11-3-1-10(2-4-11)25(29)30;12-11(13,14)5-21-10(20)16-6-1-2-17(9(19)15-6)7-4-23-8(3-18)22-7;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h3-4,6-7,9-10,12-13,15-16,18-19,24,26,31,33H,2,5,8,11,14,17,20-23,25,27-28H2,1H3,(H,36,39)(H2,35,37,41);1-6,13-14H,7-9H2,(H,22,23,26,27);1-2,7-8,18H,3-5H2,(H,15,16,19,20);1-4H/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;;;/t31?,33-;13?,14-;7?,8-;/m111./s1.
What are the key properties of [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 1800.83 g/mol, XLogP of 14.28, 34 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoate;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) [(2R)-5-[2-oxo-4-(2,2,2-trichloroethoxycarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl carbonate;2,2,2-trichloroethyl N-[1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 157101774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).