[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C76H127Cl3F3N10O34P3 — CID 158788195

About [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 158788195) has the molecular formula C76H127Cl3F3N10O34P3 and a molecular weight of 1985.18 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 158788195
• Molecular Formula: C76H127Cl3F3N10O34P3
• Molecular Weight: 1985.18 g/mol
• Exact Mass: 1982.69
• IUPAC Name: [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(O)OCOC(=O)C(C)(C)C.CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.CCN(CC)CC.[3H]CCNc1ccn([C@@H]2O[C@](CCl)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)c(=O)n1.[3H]CN(C)c1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2F)c(=O)n1
• InChI: InChI=1S/C24H38ClFN3O11P.C22H34ClFN3O11P.C12H17ClFN3O4.C12H23O8P.C6H15N/c1-8-27-15-9-10-29(21(33)28-15)18-16(26)17(30)24(11-25,40-18)12-37-41(34,38-13-35-19(31)22(2,3)4)39-14-36-20(32)23(5,6)7;1-20(2,3)17(29)33-11-36-39(32,37-12-34-18(30)21(4,5)6)35-10-22(9-23)15(28)14(24)16(38-22)27-8-7-13(25)26-19(27)31;1-16(2)7-3-4-17(11(20)15-7)10-8(14)9(19)12(5-13,6-18)21-10;1-11(2,3)9(13)17-7-19-21(15,16)20-8-18-10(14)12(4,5)6;1-4-7(5-2)6-3/h9-10,16-18,30H,8,11-14H2,1-7H3,(H,27,28,33);7-8,14-16,28H,9-12H2,1-6H3,(H2,25,26,31);3-4,8-10,18-19H,5-6H2,1-2H3;7-8H2,1-6H3,(H,15,16);4-6H2,1-3H3/t16-,17+,18-,24-;14-,15+,16-,22-;8-,9+,10-,12-;;/m111../s1/i1T;;1T
• InChIKey: IRYGNMGOCNIHEO-NSPVDGMTSA-N
• XLogP: 8.48
• TPSA: 560.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 39
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.18
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 158788195) is [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(O)OCOC(=O)C(C)(C)C.CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.CCN(CC)CC.[3H]CCNc1ccn([C@@H]2O[C@](CCl)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)c(=O)n1.[3H]CN(C)c1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2F)c(=O)n1.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is IRYGNMGOCNIHEO-NSPVDGMTSA-N. The full InChI is InChI=1S/C24H38ClFN3O11P.C22H34ClFN3O11P.C12H17ClFN3O4.C12H23O8P.C6H15N/c1-8-27-15-9-10-29(21(33)28-15)18-16(26)17(30)24(11-25,40-18)12-37-41(34,38-13-35-19(31)22(2,3)4)39-14-36-20(32)23(5,6)7;1-20(2,3)17(29)33-11-36-39(32,37-12-34-18(30)21(4,5)6)35-10-22(9-23)15(28)14(24)16(38-22)27-8-7-13(25)26-19(27)31;1-16(2)7-3-4-17(11(20)15-7)10-8(14)9(19)12(5-13,6-18)21-10;1-11(2,3)9(13)17-7-19-21(15,16)20-8-18-10(14)12(4,5)6;1-4-7(5-2)6-3/h9-10,16-18,30H,8,11-14H2,1-7H3,(H,27,28,33);7-8,14-16,28H,9-12H2,1-6H3,(H2,25,26,31);3-4,8-10,18-19H,5-6H2,1-2H3;7-8H2,1-6H3,(H,15,16);4-6H2,1-3H3/t16-,17+,18-,24-;14-,15+,16-,22-;8-,9+,10-,12-;;/m111../s1/i1T;;1T;;.

What are the key properties of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1985.18 g/mol, XLogP of 8.48, 39 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[methyl(tritiomethyl)amino]pyrimidin-2-one;[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-oxo-4-(2-tritioethylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;N,N-diethylethanamine;[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158788195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).