(2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid

C22H24N4O6 — CID 157231272

About (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid (PubChem CID 157231272) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid
• PubChem CID: 157231272
• Molecular Formula: C22H24N4O6
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.17
• IUPAC Name: (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid
• SMILES: COC(=O)CC[C@H](CC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O
• InChI: InChI=1S/C22H24N4O6/c1-32-17(28)9-8-14(21(30)31)10-16(27)13-5-2-12(3-6-13)4-7-15-11-24-19-18(15)20(29)26-22(23)25-19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,30,31)(H4,23,24,25,26,29)/t14-/m1/s1
• InChIKey: QTBITKNOHZJQAN-CQSZACIVSA-N
• XLogP: 1.85
• TPSA: 168.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid (CID 157231272) is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](CC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid?

The InChIKey is QTBITKNOHZJQAN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-32-17(28)9-8-14(21(30)31)10-16(27)13-5-2-12(3-6-13)4-7-15-11-24-19-18(15)20(29)26-22(23)25-19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,30,31)(H4,23,24,25,26,29)/t14-/m1/s1.

What are the key properties of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid?

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid has a molecular weight of 440.46 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 157231272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).