bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate

C37H48N12O4 — CID 102224483

About bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate

bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate (PubChem CID 102224483) has the molecular formula C37H48N12O4 and a molecular weight of 724.87 g/mol. Its IUPAC name is bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate.

Molecular Properties

• Compound Name: bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate
• PubChem CID: 102224483
• Molecular Formula: C37H48N12O4
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.39
• IUPAC Name: bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate
• SMILES: Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@H](COC(=O)CCCCCCCC(=O)OC[C@H]4C=C[C@@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
• InChI: InChI=1S/C37H48N12O4/c38-36-44-32(42-24-10-11-24)30-34(46-36)48(20-40-30)26-14-8-22(16-26)18-52-28(50)6-4-2-1-3-5-7-29(51)53-19-23-9-15-27(17-23)49-21-41-31-33(43-25-12-13-25)45-37(39)47-35(31)49/h8-9,14-15,20-27H,1-7,10-13,16-19H2,(H3,38,42,44,46)(H3,39,43,45,47)/t22-,23-,26+,27+/m0/s1
• InChIKey: PWPAWKDESHZZDQ-KEKSMWEKSA-N
• XLogP: 5.03
• TPSA: 215.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate?

The IUPAC name of bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate (CID 102224483) is bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate.

What is the SMILES notation for bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate?

The canonical SMILES for bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate is Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@H](COC(=O)CCCCCCCC(=O)OC[C@H]4C=C[C@@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1.

What is the InChIKey of bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate?

The InChIKey is PWPAWKDESHZZDQ-KEKSMWEKSA-N. The full InChI is InChI=1S/C37H48N12O4/c38-36-44-32(42-24-10-11-24)30-34(46-36)48(20-40-30)26-14-8-22(16-26)18-52-28(50)6-4-2-1-3-5-7-29(51)53-19-23-9-15-27(17-23)49-21-41-31-33(43-25-12-13-25)45-37(39)47-35(31)49/h8-9,14-15,20-27H,1-7,10-13,16-19H2,(H3,38,42,44,46)(H3,39,43,45,47)/t22-,23-,26+,27+/m0/s1.

What are the key properties of bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate?

bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate has a molecular weight of 724.87 g/mol, XLogP of 5.03, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate is sourced from PubChem (CID 102224483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).