cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane

C25H34N6O4S — CID 143667761

About cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane

cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane (PubChem CID 143667761) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane.

Molecular Properties

• Compound Name: cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane
• PubChem CID: 143667761
• Molecular Formula: C25H34N6O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.24
• IUPAC Name: cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane
• SMILES: CC.Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCC(N)C(=O)OC1CCCC1)OCO2
• InChI: InChI=1S/C23H28N6O4S.C2H6/c1-13-9-16-17(32-12-31-16)10-18(13)34-23-28-19-20(25)26-11-27-21(19)29(23)8-4-7-15(24)22(30)33-14-5-2-3-6-14;1-2/h9-11,14-15H,2-8,12,24H2,1H3,(H2,25,26,27);1-2H3
• InChIKey: CFQUHPKUMXGZFJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane?

The IUPAC name of cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane (CID 143667761) is cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane.

What is the SMILES notation for cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane?

The canonical SMILES for cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane is CC.Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCC(N)C(=O)OC1CCCC1)OCO2.

What is the InChIKey of cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane?

The InChIKey is CFQUHPKUMXGZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S.C2H6/c1-13-9-16-17(32-12-31-16)10-18(13)34-23-28-19-20(25)26-11-27-21(19)29(23)8-4-7-15(24)22(30)33-14-5-2-3-6-14;1-2/h9-11,14-15H,2-8,12,24H2,1H3,(H2,25,26,27);1-2H3.

What are the key properties of cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane?

cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane has a molecular weight of 514.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane is sourced from PubChem (CID 143667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).