[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

C14H15ClF3N5O6S — CID 86691799

About [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (PubChem CID 86691799) has the molecular formula C14H15ClF3N5O6S and a molecular weight of 473.82 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
• PubChem CID: 86691799
• Molecular Formula: C14H15ClF3N5O6S
• Molecular Weight: 473.82 g/mol
• Exact Mass: 473.04
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@H]2n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C14H15ClF3N5O6S/c1-13(2)28-7-5(3-26-30(24,25)14(16,17)18)27-11(8(7)29-13)23-4-20-6-9(19)21-12(15)22-10(6)23/h4-5,7-8,11H,3H2,1-2H3,(H2,19,21,22)/t5-,7-,8-,11-/m1/s1
• InChIKey: WNIJQAUINXOXTG-IOSLPCCCSA-N
• XLogP: 1.35
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.82
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (CID 86691799) is [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@H]2n1cnc2c(N)nc(Cl)nc21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?

The InChIKey is WNIJQAUINXOXTG-IOSLPCCCSA-N. The full InChI is InChI=1S/C14H15ClF3N5O6S/c1-13(2)28-7-5(3-26-30(24,25)14(16,17)18)27-11(8(7)29-13)23-4-20-6-9(19)21-12(15)22-10(6)23/h4-5,7-8,11H,3H2,1-2H3,(H2,19,21,22)/t5-,7-,8-,11-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?

[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate has a molecular weight of 473.82 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 86691799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).