[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride

C83H81Cl5N12O17 — CID 159235652

About [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride

[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride (PubChem CID 159235652) has the molecular formula C83H81Cl5N12O17 and a molecular weight of 1695.89 g/mol. Its IUPAC name is [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride
• PubChem CID: 159235652
• Molecular Formula: C83H81Cl5N12O17
• Molecular Weight: 1695.89 g/mol
• Exact Mass: 1692.43
• IUPAC Name: [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride
• SMILES: CCON.CCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.CCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cl.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H29ClN4O6.C30H23Cl2N3O5.C19H21ClN4O5.C2H7NO.ClH/c1-2-41-36-29-24-16-17-37(30(24)35-18-34-29)31-26(39)25(38)28(42-31)27(21-12-14-23(33)15-13-21)43-32(40)22-10-8-20(9-11-22)19-6-4-3-5-7-19;31-21-12-10-19(11-13-21)25(40-30(38)20-8-6-18(7-9-20)17-4-2-1-3-5-17)26-23(36)24(37)29(39-26)35-15-14-22-27(32)33-16-34-28(22)35;1-2-28-23-17-12-7-8-24(18(12)22-9-21-17)19-15(27)14(26)16(29-19)13(25)10-3-5-11(20)6-4-10;1-2-4-3;/h3-18,25-28,31,38-39H,2H2,1H3,(H,34,35,36);1-16,23-26,29,36-37H;3-9,13-16,19,25-27H,2H2,1H3,(H,21,22,23);2-3H2,1H3;1H/t25-,26+,27+,28-,31+;23-,24+,25+,26-,29+;13-,14+,15-,16-,19-;;/m001../s1
• InChIKey: XPMDMOUVRKPXDC-QXLTZZIRSA-N
• XLogP: 13.07
• TPSA: 391.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.89
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride?

The IUPAC name of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride (CID 159235652) is [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride.

What is the SMILES notation for [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride?

The canonical SMILES for [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride is CCON.CCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.CCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cl.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride?

The InChIKey is XPMDMOUVRKPXDC-QXLTZZIRSA-N. The full InChI is InChI=1S/C32H29ClN4O6.C30H23Cl2N3O5.C19H21ClN4O5.C2H7NO.ClH/c1-2-41-36-29-24-16-17-37(30(24)35-18-34-29)31-26(39)25(38)28(42-31)27(21-12-14-23(33)15-13-21)43-32(40)22-10-8-20(9-11-22)19-6-4-3-5-7-19;31-21-12-10-19(11-13-21)25(40-30(38)20-8-6-18(7-9-20)17-4-2-1-3-5-17)26-23(36)24(37)29(39-26)35-15-14-22-27(32)33-16-34-28(22)35;1-2-28-23-17-12-7-8-24(18(12)22-9-21-17)19-15(27)14(26)16(29-19)13(25)10-3-5-11(20)6-4-10;1-2-4-3;/h3-18,25-28,31,38-39H,2H2,1H3,(H,34,35,36);1-16,23-26,29,36-37H;3-9,13-16,19,25-27H,2H2,1H3,(H,21,22,23);2-3H2,1H3;1H/t25-,26+,27+,28-,31+;23-,24+,25+,26-,29+;13-,14+,15-,16-,19-;;/m001../s1.

What are the key properties of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride?

[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride has a molecular weight of 1695.89 g/mol, XLogP of 13.07, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-ethylhydroxylamine;hydrochloride is sourced from PubChem (CID 159235652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).