(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol

C88H117Cl3N17O29P3Si — CID 158046913

About (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 158046913) has the molecular formula C88H117Cl3N17O29P3Si and a molecular weight of 2104.36 g/mol. Its IUPAC name is (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 158046913
• Molecular Formula: C88H117Cl3N17O29P3Si
• Molecular Weight: 2104.36 g/mol
• Exact Mass: 2101.63
• IUPAC Name: (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
• SMILES: CC(C)(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(Cl)c12)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c12)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccccc1[N+](=O)[O-].CC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H27ClN4O6.C23H32N5O15P3.C23H29N5O6.C19H29Cl2N3O2Si/c1-23(2,3)20(14-6-4-5-7-15(14)28(31)32)33-11-13-9-27(18-8-16(30)17(10-29)34-18)22-19(13)21(24)25-12-26-22;1-23(2,3)20(14-6-4-5-7-15(14)28(30)31)39-10-13-9-27(22-19(13)21(24)25-12-26-22)18-8-16(29)17(41-18)11-40-45(35,36)43-46(37,38)42-44(32,33)34;1-23(2,3)20(14-6-4-5-7-15(14)28(31)32)33-11-13-9-27(18-8-16(30)17(10-29)34-18)22-19(13)21(24)25-12-26-22;1-7-13-14(26-27(5,6)19(2,3)4)8-15(25-13)24-10-12(9-20)16-17(21)22-11-23-18(16)24/h4-7,9,12,16-18,20,29-30H,8,10-11H2,1-3H3;4-7,9,12,16-18,20,29H,8,10-11H2,1-3H3,(H,35,36)(H,37,38)(H2,24,25,26)(H2,32,33,34);4-7,9,12,16-18,20,29-30H,8,10-11H2,1-3H3,(H2,24,25,26);10-11,13-15H,7-9H2,1-6H3/t3*16?,17-,18-,20-;13-,14?,15-/m1111/s1
• InChIKey: FJAJCLRVQGQGLN-UYBRBNIVSA-N
• XLogP: 15.93
• TPSA: 639.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.36
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 158046913) is (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is CC(C)(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(Cl)c12)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c12)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccccc1[N+](=O)[O-].CC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)CC1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is FJAJCLRVQGQGLN-UYBRBNIVSA-N. The full InChI is InChI=1S/C23H27ClN4O6.C23H32N5O15P3.C23H29N5O6.C19H29Cl2N3O2Si/c1-23(2,3)20(14-6-4-5-7-15(14)28(31)32)33-11-13-9-27(18-8-16(30)17(10-29)34-18)22-19(13)21(24)25-12-26-22;1-23(2,3)20(14-6-4-5-7-15(14)28(30)31)39-10-13-9-27(22-19(13)21(24)25-12-26-22)18-8-16(29)17(41-18)11-40-45(35,36)43-46(37,38)42-44(32,33)34;1-23(2,3)20(14-6-4-5-7-15(14)28(31)32)33-11-13-9-27(18-8-16(30)17(10-29)34-18)22-19(13)21(24)25-12-26-22;1-7-13-14(26-27(5,6)19(2,3)4)8-15(25-13)24-10-12(9-20)16-17(21)22-11-23-18(16)24/h4-7,9,12,16-18,20,29-30H,8,10-11H2,1-3H3;4-7,9,12,16-18,20,29H,8,10-11H2,1-3H3,(H,35,36)(H,37,38)(H2,24,25,26)(H2,32,33,34);4-7,9,12,16-18,20,29-30H,8,10-11H2,1-3H3,(H2,24,25,26);10-11,13-15H,7-9H2,1-6H3/t3*16?,17-,18-,20-;13-,14?,15-/m1111/s1.

What are the key properties of (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?

(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 2104.36 g/mol, XLogP of 15.93, 32 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 158046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).