[(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

C69H70ClN9O14 — CID 158534881

About [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

[(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 158534881) has the molecular formula C69H70ClN9O14 and a molecular weight of 1284.82 g/mol. Its IUPAC name is [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 158534881
• Molecular Formula: C69H70ClN9O14
• Molecular Weight: 1284.82 g/mol
• Exact Mass: 1283.47
• IUPAC Name: [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)OC1[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc2c(Cl)ncnc21.CN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O
• InChI: InChI=1S/C38H35ClN4O8.C31H35N5O6/c1-24(44)50-33-29(20-31(45)30(19-25-11-5-2-6-12-25)42-38(47)49-21-26-13-7-3-8-14-26)32(22-48-37(46)27-15-9-4-10-16-27)51-36(33)43-18-17-28-34(39)40-23-41-35(28)43;1-35(2)28-22-13-14-36(29(22)33-19-32-28)30-27(39)23(26(17-37)42-30)16-25(38)24(15-20-9-5-3-6-10-20)34-31(40)41-18-21-11-7-4-8-12-21/h2-18,23,29-30,32-33,36H,19-22H2,1H3,(H,42,47);3-14,19,23-24,26-27,30,37,39H,15-18H2,1-2H3,(H,34,40)/t29-,30-,32+,33?,36+;23-,24-,26+,27?,30+/m00/s1
• InChIKey: HNUYMRAONAYVNY-CQDLJSCRSA-N
• XLogP: 8.74
• TPSA: 286.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.82
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (CID 158534881) is [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is CC(=O)OC1[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc2c(Cl)ncnc21.CN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O.

What is the InChIKey of [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is HNUYMRAONAYVNY-CQDLJSCRSA-N. The full InChI is InChI=1S/C38H35ClN4O8.C31H35N5O6/c1-24(44)50-33-29(20-31(45)30(19-25-11-5-2-6-12-25)42-38(47)49-21-26-13-7-3-8-14-26)32(22-48-37(46)27-15-9-4-10-16-27)51-36(33)43-18-17-28-34(39)40-23-41-35(28)43;1-35(2)28-22-13-14-36(29(22)33-19-32-28)30-27(39)23(26(17-37)42-30)16-25(38)24(15-20-9-5-3-6-10-20)34-31(40)41-18-21-11-7-4-8-12-21/h2-18,23,29-30,32-33,36H,19-22H2,1H3,(H,42,47);3-14,19,23-24,26-27,30,37,39H,15-18H2,1-2H3,(H,34,40)/t29-,30-,32+,33?,36+;23-,24-,26+,27?,30+/m00/s1.

What are the key properties of [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

[(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 1284.82 g/mol, XLogP of 8.74, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 158534881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).