cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C24H28ClN6O6P — CID 156758253

About cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 156758253) has the molecular formula C24H28ClN6O6P and a molecular weight of 562.95 g/mol. Its IUPAC name is cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 156758253
• Molecular Formula: C24H28ClN6O6P
• Molecular Weight: 562.95 g/mol
• Exact Mass: 562.15
• IUPAC Name: cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CC2)Oc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C24H28ClN6O6P/c1-14(23(32)36-18-9-10-18)30-38(33,37-19-7-4-16(25)5-8-19)35-12-15-3-6-17(11-15)31-13-27-20-21(31)28-24(26)29-22(20)34-2/h3-8,13-15,17-18H,9-12H2,1-2H3,(H,30,33)(H2,26,28,29)/t14-,15+,17-,38?/m0/s1
• InChIKey: KCWHIBNKGXKHEO-QLAZVMQGSA-N
• XLogP: 4.08
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 156758253) is cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CC2)Oc2ccc(Cl)cc2)C1.

What is the InChIKey of cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is KCWHIBNKGXKHEO-QLAZVMQGSA-N. The full InChI is InChI=1S/C24H28ClN6O6P/c1-14(23(32)36-18-9-10-18)30-38(33,37-19-7-4-16(25)5-8-19)35-12-15-3-6-17(11-15)31-13-27-20-21(31)28-24(26)29-22(20)34-2/h3-8,13-15,17-18H,9-12H2,1-2H3,(H,30,33)(H2,26,28,29)/t14-,15+,17-,38?/m0/s1.

What are the key properties of cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 562.95 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156758253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).