(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C21H22N10O3 — CID 147115546

About (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 147115546) has the molecular formula C21H22N10O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 147115546
• Molecular Formula: C21H22N10O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccccn5)nn4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C21H22N10O3/c1-22-17-13-18(27-20(26-17)31-8-12(28-29-31)11-5-3-4-6-24-11)30(9-25-13)14-10-7-21(10,19(34)23-2)16(33)15(14)32/h3-6,8-10,14-16,32-33H,7H2,1-2H3,(H,23,34)(H,22,26,27)/t10?,14-,15+,16+,21?/m1/s1
• InChIKey: BNIPIPFEHPVNHN-VLASTXGVSA-N
• XLogP: -0.46
• TPSA: 168.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 147115546) is (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccccn5)nn4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is BNIPIPFEHPVNHN-VLASTXGVSA-N. The full InChI is InChI=1S/C21H22N10O3/c1-22-17-13-18(27-20(26-17)31-8-12(28-29-31)11-5-3-4-6-24-11)30(9-25-13)14-10-7-21(10,19(34)23-2)16(33)15(14)32/h3-6,8-10,14-16,32-33H,7H2,1-2H3,(H,23,34)(H,22,26,27)/t10?,14-,15+,16+,21?/m1/s1.

What are the key properties of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 462.47 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 147115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).