[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate

C83H115F4N23O27P2 — CID 158976176

About [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate

[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate (PubChem CID 158976176) has the molecular formula C83H115F4N23O27P2 and a molecular weight of 2004.91 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate
• PubChem CID: 158976176
• Molecular Formula: C83H115F4N23O27P2
• Molecular Weight: 2004.91 g/mol
• Exact Mass: 2003.77
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(N)C(C)C)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(OC(C)C(=O)OC2CCCCC2)OC(C)C(=O)OC2CCCCC2)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP2(=O)OCc3cccc(C)c3O2)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C29H43FN5O11P.C19H27FN6O5.C19H21FN5O7P.C16H24FN7O4/c1-18(27(38)42-21-10-6-4-7-11-21)45-47(40,46-19(2)28(39)43-22-12-8-5-9-13-22)41-17-29(16-32-34-31)25(37)24(30)26(44-29)35-15-14-23(36)33-20(35)3;1-10(2)17(27)29-9-19(8-23-25-22)15(30-18(28)11(3)4)14(20)16(31-19)26-7-6-13(21)24-12(26)5;1-11-4-3-5-13-8-29-33(28,32-16(11)13)30-10-19(9-22-24-21)17(27)15(20)18(31-19)25-7-6-14(26)23-12(25)2;1-8(2)12(19)15(26)27-7-16(6-21-23-20)13(25)11(17)14(28-16)24-5-4-10(18)22-9(24)3/h14-15,18-19,21-22,24-26,37H,3-13,16-17H2,1-2H3,(H,33,36);6-7,10-11,14-16H,5,8-9H2,1-4H3,(H2,21,24);3-7,15,17-18,27H,2,8-10H2,1H3,(H,23,26);4-5,8,11-14,25H,3,6-7,19H2,1-2H3,(H2,18,22)/t18?,19?,24-,25+,26-,29-,47?;14-,15+,16-,19-;15-,17+,18-,19-,33?;11-,12?,13+,14-,16-/m1111/s1
• InChIKey: JOKQFLCZORUFEE-VXLJXQGESA-N
• XLogP: 9.17
• TPSA: 687.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.91
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate (CID 158976176) is [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate is C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(N)C(C)C)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(OC(C)C(=O)OC2CCCCC2)OC(C)C(=O)OC2CCCCC2)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP2(=O)OCc3cccc(C)c3O2)[C@@H](O)[C@H]1F.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate?

The InChIKey is JOKQFLCZORUFEE-VXLJXQGESA-N. The full InChI is InChI=1S/C29H43FN5O11P.C19H27FN6O5.C19H21FN5O7P.C16H24FN7O4/c1-18(27(38)42-21-10-6-4-7-11-21)45-47(40,46-19(2)28(39)43-22-12-8-5-9-13-22)41-17-29(16-32-34-31)25(37)24(30)26(44-29)35-15-14-23(36)33-20(35)3;1-10(2)17(27)29-9-19(8-23-25-22)15(30-18(28)11(3)4)14(20)16(31-19)26-7-6-13(21)24-12(26)5;1-11-4-3-5-13-8-29-33(28,32-16(11)13)30-10-19(9-22-24-21)17(27)15(20)18(31-19)25-7-6-14(26)23-12(25)2;1-8(2)12(19)15(26)27-7-16(6-21-23-20)13(25)11(17)14(28-16)24-5-4-10(18)22-9(24)3/h14-15,18-19,21-22,24-26,37H,3-13,16-17H2,1-2H3,(H,33,36);6-7,10-11,14-16H,5,8-9H2,1-4H3,(H2,21,24);3-7,15,17-18,27H,2,8-10H2,1H3,(H,23,26);4-5,8,11-14,25H,3,6-7,19H2,1-2H3,(H2,18,22)/t18?,19?,24-,25+,26-,29-,47?;14-,15+,16-,19-;15-,17+,18-,19-,33?;11-,12?,13+,14-,16-/m1111/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate?

[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate has a molecular weight of 2004.91 g/mol, XLogP of 9.17, 35 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-4-one;cyclohexyl 2-[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyphosphoryl]oxypropanoate is sourced from PubChem (CID 158976176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).