2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid

C24H30ClN6O6P — CID 174211705

About 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid

2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid (PubChem CID 174211705) has the molecular formula C24H30ClN6O6P and a molecular weight of 564.97 g/mol. Its IUPAC name is 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid
• PubChem CID: 174211705
• Molecular Formula: C24H30ClN6O6P
• Molecular Weight: 564.97 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid
• SMILES: COc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](COP(=O)(Oc2ccc(Cl)cc2)N(C(C)C)C(C)C(=O)O)C1
• InChI: InChI=1S/C24H30ClN6O6P/c1-14(2)31(15(3)23(32)33)38(34,37-19-9-6-17(25)7-10-19)36-12-16-5-8-18(11-16)30-13-27-20-21(30)28-24(26)29-22(20)35-4/h5-10,13-16,18H,11-12H2,1-4H3,(H,32,33)(H2,26,28,29)/t15?,16-,18+,38?/m1/s1
• InChIKey: YHYVFHXNSGNXFS-QQJGSFNMSA-N
• XLogP: 4.57
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.97
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid?

The IUPAC name of 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid (CID 174211705) is 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid.

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

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

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

The InChIKey is YHYVFHXNSGNXFS-QQJGSFNMSA-N. The full InChI is InChI=1S/C24H30ClN6O6P/c1-14(2)31(15(3)23(32)33)38(34,37-19-9-6-17(25)7-10-19)36-12-16-5-8-18(11-16)30-13-27-20-21(30)28-24(26)29-22(20)35-4/h5-10,13-16,18H,11-12H2,1-4H3,(H,32,33)(H2,26,28,29)/t15?,16-,18+,38?/m1/s1.

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

2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid has a molecular weight of 564.97 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 174211705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).