(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C81H102BrCl6F4N16O17P — CID 161149324

About (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161149324) has the molecular formula C81H102BrCl6F4N16O17P and a molecular weight of 1971.39 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161149324
• Molecular Formula: C81H102BrCl6F4N16O17P
• Molecular Weight: 1971.39 g/mol
• Exact Mass: 1966.46
• IUPAC Name: (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C.C.C.C.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1.CC[C@H]1OC(Br)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.C[C@@]1(Cl)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21.Fc1c[nH]c2ncnc(Cl)c12.NCO
• InChI: InChI=1S/C24H30ClFN5O7P.C20H18Cl2FN3O3.C14H16BrClO3.C12H14ClFN4O3.C6H3ClFN3.CH5NO.4CH4/c1-13(2)36-22(33)14(3)30-39(34,38-15-8-6-5-7-9-15)35-11-17-19(32)24(4,25)23(37-17)31-10-16(26)18-20(27)28-12-29-21(18)31;1-3-13-15(29-18(27)11-7-5-4-6-8-11)20(2,22)19(28-13)26-9-12(23)14-16(21)24-10-25-17(14)26;1-3-10-11(14(2,16)13(15)18-10)19-12(17)9-7-5-4-6-8-9;1-12(13)8(20)6(3-19)21-11(12)18-2-5(14)7-9(15)16-4-17-10(7)18;7-5-4-3(8)1-9-6(4)11-2-10-5;2-1-3;;;;/h5-10,12-14,17,19,23,32H,11H2,1-4H3,(H,30,34)(H2,27,28,29);4-10,13,15,19H,3H2,1-2H3;4-8,10-11,13H,3H2,1-2H3;2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17);1-2H,(H,9,10,11);3H,1-2H2;4*1H4/t14-,17+,19+,23+,24+,39?;13-,15-,19-,20-;10-,11-,13?,14-;6-,8-,11-,12-;;;;;;/m0111....../s1
• InChIKey: UOLQFOUZFSUCCB-PYHUQEQCSA-N
• XLogP: 15.63
• TPSA: 456.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.39
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

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-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161149324) is (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C.C.C.C.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1.CC[C@H]1OC(Br)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.C[C@@]1(Cl)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21.Fc1c[nH]c2ncnc(Cl)c12.NCO.

What is the InChIKey of (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UOLQFOUZFSUCCB-PYHUQEQCSA-N. The full InChI is InChI=1S/C24H30ClFN5O7P.C20H18Cl2FN3O3.C14H16BrClO3.C12H14ClFN4O3.C6H3ClFN3.CH5NO.4CH4/c1-13(2)36-22(33)14(3)30-39(34,38-15-8-6-5-7-9-15)35-11-17-19(32)24(4,25)23(37-17)31-10-16(26)18-20(27)28-12-29-21(18)31;1-3-13-15(29-18(27)11-7-5-4-6-8-11)20(2,22)19(28-13)26-9-12(23)14-16(21)24-10-25-17(14)26;1-3-10-11(14(2,16)13(15)18-10)19-12(17)9-7-5-4-6-8-9;1-12(13)8(20)6(3-19)21-11(12)18-2-5(14)7-9(15)16-4-17-10(7)18;7-5-4-3(8)1-9-6(4)11-2-10-5;2-1-3;;;;/h5-10,12-14,17,19,23,32H,11H2,1-4H3,(H,30,34)(H2,27,28,29);4-10,13,15,19H,3H2,1-2H3;4-8,10-11,13H,3H2,1-2H3;2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17);1-2H,(H,9,10,11);3H,1-2H2;4*1H4/t14-,17+,19+,23+,24+,39?;13-,15-,19-,20-;10-,11-,13?,14-;6-,8-,11-,12-;;;;;;/m0111....../s1.

What are the key properties of (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1971.39 g/mol, XLogP of 15.63, 19 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161149324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).