propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate

C26H35N6O8P — CID 153397076

About propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 153397076) has the molecular formula C26H35N6O8P and a molecular weight of 590.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 153397076
• Molecular Formula: C26H35N6O8P
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate
• SMILES: COc1cc(OC)cc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]2C=C[C@H](n3cnc4c(OC)nc(N)nc43)C2)c1
• InChI: InChI=1S/C26H35N6O8P/c1-15(2)39-25(33)16(3)31-41(34,40-21-11-19(35-4)10-20(12-21)36-5)38-13-17-7-8-18(9-17)32-14-28-22-23(32)29-26(27)30-24(22)37-6/h7-8,10-12,14-18H,9,13H2,1-6H3,(H,31,34)(H2,27,29,30)/t16-,17+,18-,41?/m0/s1
• InChIKey: MFHRYANOBHOJLM-ZVKHJDSASA-N
• XLogP: 3.68
• TPSA: 171.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate (CID 153397076) is propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate is COc1cc(OC)cc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]2C=C[C@H](n3cnc4c(OC)nc(N)nc43)C2)c1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate?

The InChIKey is MFHRYANOBHOJLM-ZVKHJDSASA-N. The full InChI is InChI=1S/C26H35N6O8P/c1-15(2)39-25(33)16(3)31-41(34,40-21-11-19(35-4)10-20(12-21)36-5)38-13-17-7-8-18(9-17)32-14-28-22-23(32)29-26(27)30-24(22)37-6/h7-8,10-12,14-18H,9,13H2,1-6H3,(H,31,34)(H2,27,29,30)/t16-,17+,18-,41?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 590.57 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 153397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).