(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C23H24N6O8 — CID 135769266

About (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 135769266) has the molecular formula C23H24N6O8 and a molecular weight of 512.48 g/mol. Its IUPAC name is (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
• PubChem CID: 135769266
• Molecular Formula: C23H24N6O8
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.17
• IUPAC Name: (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
• SMILES: CC(C)[C@H](C(=O)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C23H24N6O8/c1-9(2)14(29-20(35)10-5-3-4-6-11(10)21(29)36)19(34)27-23-25-17-13(18(33)26-23)24-8-28(17)22-16(32)15(31)12(7-30)37-22/h3-6,8-9,12,14-16,22,30-32H,7H2,1-2H3,(H2,25,26,27,33,34)/t12-,14+,15+,16+,22-/m0/s1
• InChIKey: KQNLYZWFWSWXOV-JHZLKBPESA-N
• XLogP: -1.01
• TPSA: 199.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	5
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 (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The IUPAC name of (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 135769266) is (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

What is the SMILES notation for (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The canonical SMILES for (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@H](C(=O)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The InChIKey is KQNLYZWFWSWXOV-JHZLKBPESA-N. The full InChI is InChI=1S/C23H24N6O8/c1-9(2)14(29-20(35)10-5-3-4-6-11(10)21(29)36)19(34)27-23-25-17-13(18(33)26-23)24-8-28(17)22-16(32)15(31)12(7-30)37-22/h3-6,8-9,12,14-16,22,30-32H,7H2,1-2H3,(H2,25,26,27,33,34)/t12-,14+,15+,16+,22-/m0/s1.

What are the key properties of (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 512.48 g/mol, XLogP of -1.01, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 135769266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).