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

C68H96N10O16P2 — CID 160617736

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

[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate (PubChem CID 160617736) has the molecular formula C68H96N10O16P2 and a molecular weight of 1371.52 g/mol. Its IUPAC name is [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 160617736
• Molecular Formula: C68H96N10O16P2
• Molecular Weight: 1371.52 g/mol
• Exact Mass: 1370.65
• IUPAC Name: [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate
• SMILES: CCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(=O)C(C)(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(=O)C(C)(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
• InChI: InChI=1S/2C34H48N5O8P/c2*1-7-12-24(13-8-2)18-44-30(41)23(3)19-48(43,47-26-14-10-9-11-15-26)46-21-34(20-45-31(42)33(4,5)6)16-25(34)17-39-22-36-27-28(39)37-32(35)38-29(27)40/h2*9-11,14-15,17,22-24H,7-8,12-13,16,18-21H2,1-6H3,(H3,35,37,38,40)/b2*25-17-/t2*23-,34?,48+/m11/s1
• InChIKey: RGHOKAIROBTAFI-XTIHRHQWSA-N
• XLogP: 12.41
• TPSA: 355.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.52
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate (CID 160617736) is [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate is CCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(=O)C(C)(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(=O)C(C)(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.

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

The InChIKey is RGHOKAIROBTAFI-XTIHRHQWSA-N. The full InChI is InChI=1S/2C34H48N5O8P/c2*1-7-12-24(13-8-2)18-44-30(41)23(3)19-48(43,47-26-14-10-9-11-15-26)46-21-34(20-45-31(42)33(4,5)6)16-25(34)17-39-22-36-27-28(39)37-32(35)38-29(27)40/h2*9-11,14-15,17,22-24H,7-8,12-13,16,18-21H2,1-6H3,(H3,35,37,38,40)/b2*25-17-/t2*23-,34?,48+/m11/s1.

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

[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1371.52 g/mol, XLogP of 12.41, 34 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160617736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).