[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid

C38H56ClN4O11PS — CID 157358944

About [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid

[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid (PubChem CID 157358944) has the molecular formula C38H56ClN4O11PS and a molecular weight of 843.38 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid
• PubChem CID: 157358944
• Molecular Formula: C38H56ClN4O11PS
• Molecular Weight: 843.38 g/mol
• Exact Mass: 842.31
• IUPAC Name: [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCC(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)c(C#N)c(Cl)nc32)[C@@H]2OC(=O)O[C@@H]21
• InChI: InChI=1S/C38H56ClN4O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31(44)50-25-51-55(46,47)26-56(48,49)24-30-33-34(54-38(45)53-33)37(52-30)43-22-21-28-32(41-27-18-16-17-19-27)29(23-40)35(39)42-36(28)43/h21-22,27,30,33-34,37H,2-20,24-26H2,1H3,(H,41,42)(H,46,47)/t30-,33-,34-,37-/m1/s1
• InChIKey: BIKKBYMJQSPXEK-KKKGQUFWSA-N
• XLogP: 8.66
• TPSA: 205.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.38
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid?

The IUPAC name of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid (CID 157358944) is [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid is CCCCCCCCCCCCCCCCC(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)c(C#N)c(Cl)nc32)[C@@H]2OC(=O)O[C@@H]21.

What is the InChIKey of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid?

The InChIKey is BIKKBYMJQSPXEK-KKKGQUFWSA-N. The full InChI is InChI=1S/C38H56ClN4O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31(44)50-25-51-55(46,47)26-56(48,49)24-30-33-34(54-38(45)53-33)37(52-30)43-22-21-28-32(41-27-18-16-17-19-27)29(23-40)35(39)42-36(28)43/h21-22,27,30,33-34,37H,2-20,24-26H2,1H3,(H,41,42)(H,46,47)/t30-,33-,34-,37-/m1/s1.

What are the key properties of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid?

[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid has a molecular weight of 843.38 g/mol, XLogP of 8.66, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 157358944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).