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

C20H21N5O7 — CID 155519837

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

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid (PubChem CID 155519837) has the molecular formula C20H21N5O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
• PubChem CID: 155519837
• Molecular Formula: C20H21N5O7
• Molecular Weight: 443.42 g/mol
• Exact Mass: 443.14
• IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C20H21N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
• InChIKey: VFYUKZOGWIMWFW-AWEZNQCLSA-N
• XLogP: 0.50
• TPSA: 200.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid (CID 155519837) is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.

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

The InChIKey is VFYUKZOGWIMWFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N5O7/c21-20-24-16-13(18(29)25-20)9-11(22-16)7-8-32-12-3-1-10(2-4-12)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,9,14H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1.

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

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid has a molecular weight of 443.42 g/mol, XLogP of 0.50, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 155519837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).