[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C104H100Cl2IN15O23 — CID 159400035

About [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 159400035) has the molecular formula C104H100Cl2IN15O23 and a molecular weight of 2125.84 g/mol. Its IUPAC name is [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 159400035
• Molecular Formula: C104H100Cl2IN15O23
• Molecular Weight: 2125.84 g/mol
• Exact Mass: 2123.55
• IUPAC Name: [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: CC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c2ncnc(C)c12.Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
• InChI: InChI=1S/C27H25N3O5.C26H21ClIN3O5.C26H22ClN3O5.C13H17N3O4.C12H15N3O4/c1-3-21-22(34-26(31)18-10-6-4-7-11-18)23(35-27(32)19-12-8-5-9-13-19)25(33-21)30-15-14-20-17(2)28-16-29-24(20)30;1-2-18-20(35-25(32)15-9-5-3-6-10-15)21(36-26(33)16-11-7-4-8-12-16)24(34-18)31-13-17(28)19-22(27)29-14-30-23(19)31;1-2-19-20(34-25(31)16-9-5-3-6-10-16)21(35-26(32)17-11-7-4-8-12-17)24(33-19)30-14-13-18-22(27)28-15-29-23(18)30;1-6-3-16(12-9(6)7(2)14-5-15-12)13-11(19)10(18)8(4-17)20-13;1-6-7-2-3-15(11(7)14-5-13-6)12-10(18)9(17)8(4-16)19-12/h4-16,21-23,25H,3H2,1-2H3;3-14,18,20-21,24H,2H2,1H3;3-15,19-21,24H,2H2,1H3;3,5,8,10-11,13,17-19H,4H2,1-2H3;2-3,5,8-10,12,16-18H,4H2,1H3/t21-,22?,23+,25-;18-,20?,21+,24-;19-,20?,21+,24-;8-,10?,11+,13-;8-,9?,10+,12-/m11111/s1
• InChIKey: LNFLADGRKOIZDA-HUWXJNCRSA-N
• XLogP: 13.80
• TPSA: 478.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.84
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 159400035) is [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is CC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c2ncnc(C)c12.Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.

What is the InChIKey of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is LNFLADGRKOIZDA-HUWXJNCRSA-N. The full InChI is InChI=1S/C27H25N3O5.C26H21ClIN3O5.C26H22ClN3O5.C13H17N3O4.C12H15N3O4/c1-3-21-22(34-26(31)18-10-6-4-7-11-18)23(35-27(32)19-12-8-5-9-13-19)25(33-21)30-15-14-20-17(2)28-16-29-24(20)30;1-2-18-20(35-25(32)15-9-5-3-6-10-15)21(36-26(33)16-11-7-4-8-12-16)24(34-18)31-13-17(28)19-22(27)29-14-30-23(19)31;1-2-19-20(34-25(31)16-9-5-3-6-10-16)21(35-26(32)17-11-7-4-8-12-17)24(33-19)30-14-13-18-22(27)28-15-29-23(18)30;1-6-3-16(12-9(6)7(2)14-5-15-12)13-11(19)10(18)8(4-17)20-13;1-6-7-2-3-15(11(7)14-5-13-6)12-10(18)9(17)8(4-16)19-12/h4-16,21-23,25H,3H2,1-2H3;3-14,18,20-21,24H,2H2,1H3;3-15,19-21,24H,2H2,1H3;3,5,8,10-11,13,17-19H,4H2,1-2H3;2-3,5,8-10,12,16-18H,4H2,1H3/t21-,22?,23+,25-;18-,20?,21+,24-;19-,20?,21+,24-;8-,10?,11+,13-;8-,9?,10+,12-/m11111/s1.

What are the key properties of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 2125.84 g/mol, XLogP of 13.80, 22 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate;[(2R,4S,5R)-4-benzoyloxy-2-ethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3S,5R)-2-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-2-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 159400035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).