[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C21H25ClN3O8PS — CID 157199779

About [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 157199779) has the molecular formula C21H25ClN3O8PS and a molecular weight of 545.94 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 157199779
• Molecular Formula: C21H25ClN3O8PS
• Molecular Weight: 545.94 g/mol
• Exact Mass: 545.08
• IUPAC Name: [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: N#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1CC1CC2(CC2)C1
• InChI: InChI=1S/C21H25ClN3O8PS/c22-18-14(8-23)13(5-11-6-21(7-11)2-3-21)12-1-4-25(19(12)24-18)20-17(27)16(26)15(33-20)9-35(31,32)10-34(28,29)30/h1,4,11,15-17,20,26-27H,2-3,5-7,9-10H2,(H2,28,29,30)/t15-,16-,17-,20-/m1/s1
• InChIKey: AQRAIYYUZBJMJZ-WOCWXWTJSA-N
• XLogP: 1.46
• TPSA: 182.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.94
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 157199779) is [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is N#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1CC1CC2(CC2)C1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is AQRAIYYUZBJMJZ-WOCWXWTJSA-N. The full InChI is InChI=1S/C21H25ClN3O8PS/c22-18-14(8-23)13(5-11-6-21(7-11)2-3-21)12-1-4-25(19(12)24-18)20-17(27)16(26)15(33-20)9-35(31,32)10-34(28,29)30/h1,4,11,15-17,20,26-27H,2-3,5-7,9-10H2,(H2,28,29,30)/t15-,16-,17-,20-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 545.94 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 157199779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).