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

C20H27N5O5S — CID 87627525

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

S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate (PubChem CID 87627525) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate.

Molecular Properties

• Compound Name: S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
• PubChem CID: 87627525
• Molecular Formula: C20H27N5O5S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.17
• IUPAC Name: S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
• SMILES: CC(=O)SC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C20H27N5O5S/c1-10(26)31-8-12-14-15(30-20(2,3)29-14)18(28-12)25-9-22-13-16(21)23-19(24-17(13)25)27-11-6-4-5-7-11/h9,11-12,14-15,18H,4-8H2,1-3H3,(H2,21,23,24)/t12-,14-,15-,18-/m1/s1
• InChIKey: ICRTXBUJTPGOKM-SCFUHWHPSA-N
• XLogP: 2.43
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate (CID 87627525) is S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate.

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

The canonical SMILES for S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate is CC(=O)SC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.

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

The InChIKey is ICRTXBUJTPGOKM-SCFUHWHPSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-10(26)31-8-12-14-15(30-20(2,3)29-14)18(28-12)25-9-22-13-16(21)23-19(24-17(13)25)27-11-6-4-5-7-11/h9,11-12,14-15,18H,4-8H2,1-3H3,(H2,21,23,24)/t12-,14-,15-,18-/m1/s1.

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

S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate has a molecular weight of 449.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate is sourced from PubChem (CID 87627525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).