N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide

C19H17N7O3S2 — CID 70855775

About N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide

N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide (PubChem CID 70855775) has the molecular formula C19H17N7O3S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide
• PubChem CID: 70855775
• Molecular Formula: C19H17N7O3S2
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.08
• IUPAC Name: N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide
• SMILES: CC(=O)NCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C19H17N7O3S2/c1-10(27)21-2-4-26-17-15(16(20)23-8-24-17)25-19(26)31-14-7-13-12(28-9-29-13)6-11(14)18-22-3-5-30-18/h3,5-8H,2,4,9H2,1H3,(H,21,27)(H2,20,23,24)
• InChIKey: RKHMYFIUYZFPRW-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide?

The IUPAC name of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide (CID 70855775) is N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide is CC(=O)NCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21.

What is the InChIKey of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide?

The InChIKey is RKHMYFIUYZFPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3S2/c1-10(27)21-2-4-26-17-15(16(20)23-8-24-17)25-19(26)31-14-7-13-12(28-9-29-13)6-11(14)18-22-3-5-30-18/h3,5-8H,2,4,9H2,1H3,(H,21,27)(H2,20,23,24).

What are the key properties of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide?

N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide has a molecular weight of 455.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]acetamide is sourced from PubChem (CID 70855775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).