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

C20H21N11O3 — CID 118123515

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

(1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 118123515) has the molecular formula C20H21N11O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 118123515
• Molecular Formula: C20H21N11O3
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.18
• IUPAC Name: (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ncccn5)nn4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C20H21N11O3/c1-21-16-11-17(27-19(26-16)31-7-10(28-29-31)15-23-4-3-5-24-15)30(8-25-11)12-9-6-20(9,18(34)22-2)14(33)13(12)32/h3-5,7-9,12-14,32-33H,6H2,1-2H3,(H,22,34)(H,21,26,27)/t9?,12-,13+,14+,20-/m1/s1
• InChIKey: ICMWNXPTNGLMIP-FVONEHSSSA-N
• XLogP: -1.07
• TPSA: 181.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 118123515) is (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

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

The canonical SMILES for (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ncccn5)nn4)nc31)[C@H](O)[C@@H]2O.

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

The InChIKey is ICMWNXPTNGLMIP-FVONEHSSSA-N. The full InChI is InChI=1S/C20H21N11O3/c1-21-16-11-17(27-19(26-16)31-7-10(28-29-31)15-23-4-3-5-24-15)30(8-25-11)12-9-6-20(9,18(34)22-2)14(33)13(12)32/h3-5,7-9,12-14,32-33H,6H2,1-2H3,(H,22,34)(H,21,26,27)/t9?,12-,13+,14+,20-/m1/s1.

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

(1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 463.46 g/mol, XLogP of -1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 118123515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).