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

C21H23N5O6S — CID 137146278

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

(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]benzoyl]amino]pentanedioic acid (PubChem CID 137146278) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]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)propylsulfanyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 137146278
• Molecular Formula: C21H23N5O6S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.14
• IUPAC Name: (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2[nH]c(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N5O6S/c22-21-25-17-14(19(30)26-21)10-12(23-17)2-1-9-33-13-5-3-11(4-6-13)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,10,15H,1-2,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
• InChIKey: AVVUJZMZPKPMOO-HNNXBMFYSA-N
• XLogP: 1.61
• TPSA: 191.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
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)propylsulfanyl]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)propylsulfanyl]benzoyl]amino]pentanedioic acid (CID 137146278) is (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]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)propylsulfanyl]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)propylsulfanyl]benzoyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCCSc3ccc(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)propylsulfanyl]benzoyl]amino]pentanedioic acid?

The InChIKey is AVVUJZMZPKPMOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c22-21-25-17-14(19(30)26-21)10-12(23-17)2-1-9-33-13-5-3-11(4-6-13)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,10,15H,1-2,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/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)propylsulfanyl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]benzoyl]amino]pentanedioic acid has a molecular weight of 473.51 g/mol, XLogP of 1.61, 11 rotatable bonds, 6 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)propylsulfanyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137146278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).