dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate

C27H34N7O7P — CID 5496379

About dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate

dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate (PubChem CID 5496379) has the molecular formula C27H34N7O7P and a molecular weight of 599.59 g/mol. Its IUPAC name is dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate
• PubChem CID: 5496379
• Molecular Formula: C27H34N7O7P
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.23
• IUPAC Name: dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate
• SMILES: COC(=O)CC[C@H](NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H34N7O7P/c1-38-22(35)13-12-21(26(36)39-2)33-42(37,41-20-6-4-3-5-7-20)40-15-17-8-11-19(14-17)34-16-29-23-24(30-18-9-10-18)31-27(28)32-25(23)34/h3-8,11,16-19,21H,9-10,12-15H2,1-2H3,(H,33,37)(H3,28,30,31,32)/t17-,19+,21+,42?/m1/s1
• InChIKey: AJMPJGOKOOASRB-MOIZACIZSA-N
• XLogP: 3.39
• TPSA: 181.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
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 dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate?

The IUPAC name of dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate (CID 5496379) is dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate.

What is the SMILES notation for dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate?

The canonical SMILES for dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate is COC(=O)CC[C@H](NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1)C(=O)OC.

What is the InChIKey of dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate?

The InChIKey is AJMPJGOKOOASRB-MOIZACIZSA-N. The full InChI is InChI=1S/C27H34N7O7P/c1-38-22(35)13-12-21(26(36)39-2)33-42(37,41-20-6-4-3-5-7-20)40-15-17-8-11-19(14-17)34-16-29-23-24(30-18-9-10-18)31-27(28)32-25(23)34/h3-8,11,16-19,21H,9-10,12-15H2,1-2H3,(H,33,37)(H3,28,30,31,32)/t17-,19+,21+,42?/m1/s1.

What are the key properties of dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate?

dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate has a molecular weight of 599.59 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate is sourced from PubChem (CID 5496379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).