dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate

C22H25N5O6 — CID 142718206

About dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate

dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate (PubChem CID 142718206) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate
• PubChem CID: 142718206
• Molecular Formula: C22H25N5O6
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate
• SMILES: COC(=O)CC[C@](N)(C(=O)OC)C(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C22H25N5O6/c1-32-15(28)9-10-22(24,20(31)33-2)17(29)13-6-3-12(4-7-13)5-8-14-11-25-18-16(14)19(30)27-21(23)26-18/h3-4,6-7,11H,5,8-10,24H2,1-2H3,(H4,23,25,26,27,30)/t22-/m1/s1
• InChIKey: HNHANTXEUAUKFR-JOCHJYFZSA-N
• XLogP: 0.62
• TPSA: 183.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate?

The IUPAC name of dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate (CID 142718206) is dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate.

What is the SMILES notation for dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate?

The canonical SMILES for dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate is COC(=O)CC[C@](N)(C(=O)OC)C(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.

What is the InChIKey of dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate?

The InChIKey is HNHANTXEUAUKFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-32-15(28)9-10-22(24,20(31)33-2)17(29)13-6-3-12(4-7-13)5-8-14-11-25-18-16(14)19(30)27-21(23)26-18/h3-4,6-7,11H,5,8-10,24H2,1-2H3,(H4,23,25,26,27,30)/t22-/m1/s1.

What are the key properties of dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate?

dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate has a molecular weight of 455.47 g/mol, XLogP of 0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate is sourced from PubChem (CID 142718206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).