(2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

C21H21N5O6 — CID 135529967

About (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

(2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (PubChem CID 135529967) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
• PubChem CID: 135529967
• Molecular Formula: C21H21N5O6
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.15
• IUPAC Name: (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
• SMILES: Nc1nc2[nH]cc(CCc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)c2c(=O)[nH]1
• InChI: InChI=1S/C21H21N5O6/c22-21-24-17-16(18(29)25-21)11(8-23-17)3-1-10-2-4-13-12(7-10)9-26(19(13)30)14(20(31)32)5-6-15(27)28/h2,4,7-8,14H,1,3,5-6,9H2,(H,27,28)(H,31,32)(H4,22,23,24,25,29)/t14-/m0/s1
• InChIKey: LSSDLEGTMBUDLG-AWEZNQCLSA-N
• XLogP: 0.89
• TPSA: 182.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

The IUPAC name of (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (CID 135529967) is (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.

What is the SMILES notation for (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

The canonical SMILES for (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is Nc1nc2[nH]cc(CCc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)c2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

The InChIKey is LSSDLEGTMBUDLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O6/c22-21-24-17-16(18(29)25-21)11(8-23-17)3-1-10-2-4-13-12(7-10)9-26(19(13)30)14(20(31)32)5-6-15(27)28/h2,4,7-8,14H,1,3,5-6,9H2,(H,27,28)(H,31,32)(H4,22,23,24,25,29)/t14-/m0/s1.

What are the key properties of (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

(2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid has a molecular weight of 439.43 g/mol, XLogP of 0.89, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is sourced from PubChem (CID 135529967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).