[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate

C23H30N7O5P — CID 21059642

About [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate

[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate (PubChem CID 21059642) has the molecular formula C23H30N7O5P and a molecular weight of 515.51 g/mol. Its IUPAC name is [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
• PubChem CID: 21059642
• Molecular Formula: C23H30N7O5P
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.20
• IUPAC Name: [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
• SMILES: CON(c1ccccc1)[C@@H](C(=O)OP(N)(=O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)C(C)C
• InChI: InChI=1S/C23H30N7O5P/c1-15(2)20(30(33-3)17-7-5-4-6-8-17)23(31)35-36(25,32)34-12-16-9-10-18(11-16)29-14-28-19-21(24)26-13-27-22(19)29/h4-10,13-16,18,20H,11-12H2,1-3H3,(H2,25,32)(H2,24,26,27)/t16-,18+,20+,36?/m0/s1
• InChIKey: LSJGSHNMAGEXEP-TXDHAOPUSA-N
• XLogP: 3.24
• TPSA: 160.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate?

The IUPAC name of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate (CID 21059642) is [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate.

What is the SMILES notation for [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate?

The canonical SMILES for [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate is CON(c1ccccc1)[C@@H](C(=O)OP(N)(=O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)C(C)C.

What is the InChIKey of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate?

The InChIKey is LSJGSHNMAGEXEP-TXDHAOPUSA-N. The full InChI is InChI=1S/C23H30N7O5P/c1-15(2)20(30(33-3)17-7-5-4-6-8-17)23(31)35-36(25,32)34-12-16-9-10-18(11-16)29-14-28-19-21(24)26-13-27-22(19)29/h4-10,13-16,18,20H,11-12H2,1-3H3,(H2,25,32)(H2,24,26,27)/t16-,18+,20+,36?/m0/s1.

What are the key properties of [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate?

[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate has a molecular weight of 515.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate is sourced from PubChem (CID 21059642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).