(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid

C21H24N6O6 — CID 137146276

About (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid (PubChem CID 137146276) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 137146276
• Molecular Formula: C21H24N6O6
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.18
• IUPAC Name: (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)10-13(24-17)2-1-9-23-12-5-3-11(4-6-12)18(30)25-15(20(32)33)7-8-16(28)29/h3-6,10,15,23H,1-2,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
• InChIKey: HKWBWLAVVVNVRI-HNNXBMFYSA-N
• XLogP: 0.93
• TPSA: 203.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid (CID 137146276) is (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is HKWBWLAVVVNVRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)10-13(24-17)2-1-9-23-12-5-3-11(4-6-12)18(30)25-15(20(32)33)7-8-16(28)29/h3-6,10,15,23H,1-2,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1.

What are the key properties of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 456.46 g/mol, XLogP of 0.93, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137146276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).