(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid

C30H33N6O8P — CID 155409816

About (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid

(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid (PubChem CID 155409816) has the molecular formula C30H33N6O8P and a molecular weight of 636.60 g/mol. Its IUPAC name is (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
• PubChem CID: 155409816
• Molecular Formula: C30H33N6O8P
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.21
• IUPAC Name: (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(=O)OCC1(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)O)Oc2ccccc2)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C30H33N6O8P/c1-19(2)28(40)42-16-30(14-21(30)15-36-18-32-24-25(36)33-29(31)34-26(24)37)17-43-45(41,44-22-11-7-4-8-12-22)35-23(27(38)39)13-20-9-5-3-6-10-20/h3-12,15,18-19,23H,13-14,16-17H2,1-2H3,(H,35,41)(H,38,39)(H3,31,33,34,37)/b21-15-/t23-,30?,45-/m0/s1
• InChIKey: HNQKOJJNEDHFNL-MXRNYXEQSA-N
• XLogP: 3.62
• TPSA: 200.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid (CID 155409816) is (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid is CC(C)C(=O)OCC1(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)O)Oc2ccccc2)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid?

The InChIKey is HNQKOJJNEDHFNL-MXRNYXEQSA-N. The full InChI is InChI=1S/C30H33N6O8P/c1-19(2)28(40)42-16-30(14-21(30)15-36-18-32-24-25(36)33-29(31)34-26(24)37)17-43-45(41,44-22-11-7-4-8-12-22)35-23(27(38)39)13-20-9-5-3-6-10-20/h3-12,15,18-19,23H,13-14,16-17H2,1-2H3,(H,35,41)(H,38,39)(H3,31,33,34,37)/b21-15-/t23-,30?,45-/m0/s1.

What are the key properties of (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid?

(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid has a molecular weight of 636.60 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155409816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).