[[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C25H32F3N5O9P2S2 — CID 21045319

About [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 21045319) has the molecular formula C25H32F3N5O9P2S2 and a molecular weight of 729.63 g/mol. Its IUPAC name is [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 21045319
• Molecular Formula: C25H32F3N5O9P2S2
• Molecular Weight: 729.63 g/mol
• Exact Mass: 729.11
• IUPAC Name: [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C2OC(Cc3ccccc3)OC21
• InChI: InChI=1S/C25H32F3N5O9P2S2/c1-45-10-8-29-21-18-22(32-24(31-21)46-9-7-25(26,27)28)33(13-30-18)23-20-19(41-17(42-20)11-15-5-3-2-4-6-15)16(40-23)12-39-44(37,38)14-43(34,35)36/h2-6,13,16-17,19-20,23H,7-12,14H2,1H3,(H,37,38)(H,29,31,32)(H2,34,35,36)
• InChIKey: QMJFPAJADIJWBO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 187.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 21045319) is [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C2OC(Cc3ccccc3)OC21.

What is the InChIKey of [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QMJFPAJADIJWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O9P2S2/c1-45-10-8-29-21-18-22(32-24(31-21)46-9-7-25(26,27)28)33(13-30-18)23-20-19(41-17(42-20)11-15-5-3-2-4-6-15)16(40-23)12-39-44(37,38)14-43(34,35)36/h2-6,13,16-17,19-20,23H,7-12,14H2,1H3,(H,37,38)(H,29,31,32)(H2,34,35,36).

What are the key properties of [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 729.63 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 21045319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).