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

C19H24N6O5 — CID 87629494

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

2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile (PubChem CID 87629494) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile.

Molecular Properties

• Compound Name: 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile
• PubChem CID: 87629494
• Molecular Formula: C19H24N6O5
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.18
• IUPAC Name: 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)C#N)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21
• InChI: InChI=1S/C19H24N6O5/c1-19(2)29-13-12(10(26)7-20)28-17(14(13)30-19)25-8-22-11-15(21)23-18(24-16(11)25)27-9-5-3-4-6-9/h8-10,12-14,17,26H,3-6H2,1-2H3,(H2,21,23,24)/t10?,12-,13-,14-,17-/m1/s1
• InChIKey: MIEOEUIIBAZMCH-UEEBTXRCSA-N
• XLogP: 1.03
• TPSA: 150.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile (CID 87629494) is 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile.

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

The canonical SMILES for 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)C#N)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.

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

The InChIKey is MIEOEUIIBAZMCH-UEEBTXRCSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-19(2)29-13-12(10(26)7-20)28-17(14(13)30-19)25-8-22-11-15(21)23-18(24-16(11)25)27-9-5-3-4-6-9/h8-10,12-14,17,26H,3-6H2,1-2H3,(H2,21,23,24)/t10?,12-,13-,14-,17-/m1/s1.

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

2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile has a molecular weight of 416.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 87629494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).