9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C20H27N5O4 — CID 54358585

About 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 54358585) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• PubChem CID: 54358585
• Molecular Formula: C20H27N5O4
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.21
• IUPAC Name: 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC1CC3CCC1C3)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H27N5O4/c1-20(2)28-15-13(7-26-12-6-10-3-4-11(12)5-10)27-19(16(15)29-20)25-9-24-14-17(21)22-8-23-18(14)25/h8-13,15-16,19H,3-7H2,1-2H3,(H2,21,22,23)/t10?,11?,12?,13-,15-,16-,19-/m1/s1
• InChIKey: UKWGUYLAJLVSSU-ZXRVYSIVSA-N
• XLogP: 2.03
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 54358585) is 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC1CC3CCC1C3)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The InChIKey is UKWGUYLAJLVSSU-ZXRVYSIVSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2)28-15-13(7-26-12-6-10-3-4-11(12)5-10)27-19(16(15)29-20)25-9-24-14-17(21)22-8-23-18(14)25/h8-13,15-16,19H,3-7H2,1-2H3,(H2,21,22,23)/t10?,11?,12?,13-,15-,16-,19-/m1/s1.

What are the key properties of 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 401.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 54358585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).