(1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C21H22ClN9O3S — CID 118123294

About (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 118123294) has the molecular formula C21H22ClN9O3S and a molecular weight of 515.99 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 118123294
• Molecular Formula: C21H22ClN9O3S
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.13
• IUPAC Name: (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CCNc1nc(-n2cc(-c3ccc(Cl)s3)nn2)nc2c1ncn2[C@H]1C(O)[C@H](O)[C@@]2(C(=O)NC)CC12
• InChI: InChI=1S/C21H22ClN9O3S/c1-3-24-17-13-18(27-20(26-17)31-7-10(28-29-31)11-4-5-12(22)35-11)30(8-25-13)14-9-6-21(9,19(34)23-2)16(33)15(14)32/h4-5,7-9,14-16,32-33H,3,6H2,1-2H3,(H,23,34)(H,24,26,27)/t9?,14-,15?,16+,21-/m1/s1
• InChIKey: NVZSOQBQZXXOME-ILGQLRIWSA-N
• XLogP: 1.25
• TPSA: 155.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 118123294) is (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CCNc1nc(-n2cc(-c3ccc(Cl)s3)nn2)nc2c1ncn2[C@H]1C(O)[C@H](O)[C@@]2(C(=O)NC)CC12.

What is the InChIKey of (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is NVZSOQBQZXXOME-ILGQLRIWSA-N. The full InChI is InChI=1S/C21H22ClN9O3S/c1-3-24-17-13-18(27-20(26-17)31-7-10(28-29-31)11-4-5-12(22)35-11)30(8-25-13)14-9-6-21(9,19(34)23-2)16(33)15(14)32/h4-5,7-9,14-16,32-33H,3,6H2,1-2H3,(H,23,34)(H,24,26,27)/t9?,14-,15?,16+,21-/m1/s1.

What are the key properties of (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

(1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 515.99 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 118123294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).