[(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid

C23H26ClF2N4O6PS — CID 135348943

About [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid

[(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid (PubChem CID 135348943) has the molecular formula C23H26ClF2N4O6PS and a molecular weight of 590.97 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid
• PubChem CID: 135348943
• Molecular Formula: C23H26ClF2N4O6PS
• Molecular Weight: 590.97 g/mol
• Exact Mass: 590.10
• IUPAC Name: [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CSCP(=O)(O)O)[C@H]2OC(C)(C)O[C@H]21)c1ccc(F)cc1F
• InChI: InChI=1S/C23H26ClF2N4O6PS/c1-11(13-5-4-12(25)8-15(13)26)27-19-14-6-7-30(20(14)29-22(24)28-19)21-18-17(35-23(2,3)36-18)16(34-21)9-38-10-37(31,32)33/h4-8,11,16-18,21H,9-10H2,1-3H3,(H,27,28,29)(H2,31,32,33)/t11-,16-,17-,18-,21-/m1/s1
• InChIKey: UVAOMNOFSYYNKQ-GNHIXSNASA-N
• XLogP: 4.82
• TPSA: 127.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.97
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid?

The IUPAC name of [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid (CID 135348943) is [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid.

What is the SMILES notation for [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid?

The canonical SMILES for [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid is C[C@@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CSCP(=O)(O)O)[C@H]2OC(C)(C)O[C@H]21)c1ccc(F)cc1F.

What is the InChIKey of [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid?

The InChIKey is UVAOMNOFSYYNKQ-GNHIXSNASA-N. The full InChI is InChI=1S/C23H26ClF2N4O6PS/c1-11(13-5-4-12(25)8-15(13)26)27-19-14-6-7-30(20(14)29-22(24)28-19)21-18-17(35-23(2,3)36-18)16(34-21)9-38-10-37(31,32)33/h4-8,11,16-18,21H,9-10H2,1-3H3,(H,27,28,29)(H2,31,32,33)/t11-,16-,17-,18-,21-/m1/s1.

What are the key properties of [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid?

[(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid has a molecular weight of 590.97 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6S,6aS)-4-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylmethylphosphonic acid is sourced from PubChem (CID 135348943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).