N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide

C29H44ClN6O11PS — CID 171460559

About N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide

N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide (PubChem CID 171460559) has the molecular formula C29H44ClN6O11PS and a molecular weight of 751.20 g/mol. Its IUPAC name is N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide
• PubChem CID: 171460559
• Molecular Formula: C29H44ClN6O11PS
• Molecular Weight: 751.20 g/mol
• Exact Mass: 750.22
• IUPAC Name: N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide
• SMILES: CCOP(=O)(OCC)[C@](COC)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)N=S(C)(=O)NC(=O)C1CC1
• InChI: InChI=1S/C29H44ClN6O11PS/c1-5-45-48(41,46-6-2)29(16-43-3,28(40)35-49(4,42)34-26(39)17-11-12-17)44-15-21-23(37)24(38)27(47-21)36-25-19(14-31-36)20(13-22(30)33-25)32-18-9-7-8-10-18/h13-14,17-18,21,23-24,27,37-38H,5-12,15-16H2,1-4H3,(H,32,33)(H,34,35,39,40,42)/t21-,23-,24-,27-,29+,49?/m1/s1
• InChIKey: IENOMEPWRCIHRS-FUACWHOOSA-N
• XLogP: 2.75
• TPSA: 222.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.20
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide?

The IUPAC name of N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide (CID 171460559) is N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide?

The canonical SMILES for N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide is CCOP(=O)(OCC)[C@](COC)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)N=S(C)(=O)NC(=O)C1CC1.

What is the InChIKey of N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide?

The InChIKey is IENOMEPWRCIHRS-FUACWHOOSA-N. The full InChI is InChI=1S/C29H44ClN6O11PS/c1-5-45-48(41,46-6-2)29(16-43-3,28(40)35-49(4,42)34-26(39)17-11-12-17)44-15-21-23(37)24(38)27(47-21)36-25-19(14-31-36)20(13-22(30)33-25)32-18-9-7-8-10-18/h13-14,17-18,21,23-24,27,37-38H,5-12,15-16H2,1-4H3,(H,32,33)(H,34,35,39,40,42)/t21-,23-,24-,27-,29+,49?/m1/s1.

What are the key properties of N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide?

N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide has a molecular weight of 751.20 g/mol, XLogP of 2.75, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoyl]-S-methylsulfonimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 171460559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).