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

C21H21N5O6 — CID 59824666

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

[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate (PubChem CID 59824666) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate.

Molecular Properties

• Compound Name: [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
• PubChem CID: 59824666
• Molecular Formula: C21H21N5O6
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.15
• IUPAC Name: [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
• SMILES: CC1(C)OC2[C@H](O1)C(COC(=O)c1ccc(C=O)cc1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H21N5O6/c1-21(2)31-15-13(8-29-20(28)12-5-3-11(7-27)4-6-12)30-19(16(15)32-21)26-10-25-14-17(22)23-9-24-18(14)26/h3-7,9-10,13,15-16,19H,8H2,1-2H3,(H2,22,23,24)/t13?,15-,16?,19-/m1/s1
• InChIKey: FJPXINCZWNCOBM-PRPBGHMLSA-N
• XLogP: 1.50
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate (CID 59824666) is [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate.

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

The canonical SMILES for [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate is CC1(C)OC2[C@H](O1)C(COC(=O)c1ccc(C=O)cc1)O[C@H]2n1cnc2c(N)ncnc21.

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

The InChIKey is FJPXINCZWNCOBM-PRPBGHMLSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-21(2)31-15-13(8-29-20(28)12-5-3-11(7-27)4-6-12)30-19(16(15)32-21)26-10-25-14-17(22)23-9-24-18(14)26/h3-7,9-10,13,15-16,19H,8H2,1-2H3,(H2,22,23,24)/t13?,15-,16?,19-/m1/s1.

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

[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate has a molecular weight of 439.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate is sourced from PubChem (CID 59824666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).