[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate

C33H48N7O8P — CID 152849362

About [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 152849362) has the molecular formula C33H48N7O8P and a molecular weight of 701.76 g/mol. Its IUPAC name is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate
• PubChem CID: 152849362
• Molecular Formula: C33H48N7O8P
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.33
• IUPAC Name: [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate
• SMILES: CCCC(CCC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(COC(=O)[C@H](N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
• InChI: InChI=1S/C33H48N7O8P/c1-6-11-23(12-7-2)17-45-30(42)22(5)39-49(44,48-25-13-9-8-10-14-25)47-19-33(18-46-31(43)26(34)21(3)4)15-24(33)16-40-20-36-27-28(40)37-32(35)38-29(27)41/h8-10,13-14,16,20-23,26H,6-7,11-12,15,17-19,34H2,1-5H3,(H,39,44)(H3,35,37,38,41)/b24-16-/t22-,26+,33-,49-/m0/s1
• InChIKey: TUWSBJGBQKRZKW-AZVBIVCOSA-N
• XLogP: 4.40
• TPSA: 215.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	4.40
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 [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate (CID 152849362) is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate is CCCC(CCC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(COC(=O)[C@H](N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.

What is the InChIKey of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate?

The InChIKey is TUWSBJGBQKRZKW-AZVBIVCOSA-N. The full InChI is InChI=1S/C33H48N7O8P/c1-6-11-23(12-7-2)17-45-30(42)22(5)39-49(44,48-25-13-9-8-10-14-25)47-19-33(18-46-31(43)26(34)21(3)4)15-24(33)16-40-20-36-27-28(40)37-32(35)38-29(27)41/h8-10,13-14,16,20-23,26H,6-7,11-12,15,17-19,34H2,1-5H3,(H,39,44)(H3,35,37,38,41)/b24-16-/t22-,26+,33-,49-/m0/s1.

What are the key properties of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate?

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 701.76 g/mol, XLogP of 4.40, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 152849362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).