2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

C34H50N7O8P — CID 155655212

About 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 155655212) has the molecular formula C34H50N7O8P and a molecular weight of 715.79 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 155655212
• Molecular Formula: C34H50N7O8P
• Molecular Weight: 715.79 g/mol
• Exact Mass: 715.35
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(OCC1(COC(=O)[C@@H](N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
• InChI: InChI=1S/C34H50N7O8P/c1-7-23(8-2)17-46-31(43)26(14-21(3)4)40-50(45,49-25-12-10-9-11-13-25)48-19-34(18-47-32(44)27(35)22(5)6)15-24(34)16-41-20-37-28-29(41)38-33(36)39-30(28)42/h9-13,16,20-23,26-27H,7-8,14-15,17-19,35H2,1-6H3,(H,40,45)(H3,36,38,39,42)/b24-16-/t26-,27-,34?,50-/m0/s1
• InChIKey: LBAGNUYSVKZEOV-UEYKLSSRSA-N
• XLogP: 4.65
• TPSA: 215.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.79
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 155655212) is 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(OCC1(COC(=O)[C@@H](N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is LBAGNUYSVKZEOV-UEYKLSSRSA-N. The full InChI is InChI=1S/C34H50N7O8P/c1-7-23(8-2)17-46-31(43)26(14-21(3)4)40-50(45,49-25-12-10-9-11-13-25)48-19-34(18-47-32(44)27(35)22(5)6)15-24(34)16-41-20-37-28-29(41)38-33(36)39-30(28)42/h9-13,16,20-23,26-27H,7-8,14-15,17-19,35H2,1-6H3,(H,40,45)(H3,36,38,39,42)/b24-16-/t26-,27-,34?,50-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 715.79 g/mol, XLogP of 4.65, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 155655212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).