1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

C22H24N8O3S — CID 158994538

About 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 158994538) has the molecular formula C22H24N8O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• PubChem CID: 158994538
• Molecular Formula: C22H24N8O3S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.17
• IUPAC Name: 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• SMILES: CCNc1nc(-n2cc(-c3ccc(C)s3)nn2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
• InChI: InChI=1S/C22H24N8O3S/c1-4-23-19-15-20(26-21(25-19)30-8-13(27-28-30)14-6-5-10(2)34-14)29(9-24-15)16-12-7-22(12,11(3)31)18(33)17(16)32/h5-6,8-9,12,16-18,32-33H,4,7H2,1-3H3,(H,23,25,26)/t12?,16-,17+,18?,22+/m1/s1
• InChIKey: UECSBNITPNWLJZ-WWCQWRGSSA-N
• XLogP: 1.75
• TPSA: 143.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The IUPAC name of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (CID 158994538) is 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

What is the SMILES notation for 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The canonical SMILES for 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is CCNc1nc(-n2cc(-c3ccc(C)s3)nn2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.

What is the InChIKey of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The InChIKey is UECSBNITPNWLJZ-WWCQWRGSSA-N. The full InChI is InChI=1S/C22H24N8O3S/c1-4-23-19-15-20(26-21(25-19)30-8-13(27-28-30)14-6-5-10(2)34-14)29(9-24-15)16-12-7-22(12,11(3)31)18(33)17(16)32/h5-6,8-9,12,16-18,32-33H,4,7H2,1-3H3,(H,23,25,26)/t12?,16-,17+,18?,22+/m1/s1.

What are the key properties of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 480.55 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 158994538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).