(2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H25N7O8 — CID 135548231

About (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 135548231) has the molecular formula C20H25N7O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 135548231
• Molecular Formula: C20H25N7O8
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.18
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(=O)Nc1nc2c(ncn2CC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)c(=O)[nH]1
• InChI: InChI=1S/C20H25N7O8/c1-10(28)22-18-24-15-14(16(31)25-18)21-9-26(15)8-7-11(23-19(33)34-20(2,3)4)17(32)35-27-12(29)5-6-13(27)30/h9,11H,5-8H2,1-4H3,(H,23,33)(H2,22,24,25,28,31)/t11-/m0/s1
• InChIKey: JYUJFXINHJCDMJ-NSHDSACASA-N
• XLogP: -0.03
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 135548231) is (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)Nc1nc2c(ncn2CC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)c(=O)[nH]1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is JYUJFXINHJCDMJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H25N7O8/c1-10(28)22-18-24-15-14(16(31)25-18)21-9-26(15)8-7-11(23-19(33)34-20(2,3)4)17(32)35-27-12(29)5-6-13(27)30/h9,11H,5-8H2,1-4H3,(H,23,33)(H2,22,24,25,28,31)/t11-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

(2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 491.46 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 135548231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).