[(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

C30H40BrN6O8P — CID 139474725

About [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

[(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate (PubChem CID 139474725) has the molecular formula C30H40BrN6O8P and a molecular weight of 723.56 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 139474725
• Molecular Formula: C30H40BrN6O8P
• Molecular Weight: 723.56 g/mol
• Exact Mass: 722.18
• IUPAC Name: [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
• SMILES: CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OCC1(COC2CCCCO2)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccc(Br)cc1
• InChI: InChI=1S/C30H40BrN6O8P/c1-4-7-19(2)44-28(39)20(3)36-46(40,45-23-11-9-22(31)10-12-23)43-17-30(16-42-24-8-5-6-13-41-24)14-21(30)15-37-18-33-25-26(37)34-29(32)35-27(25)38/h9-12,15,18-20,24H,4-8,13-14,16-17H2,1-3H3,(H,36,40)(H3,32,34,35,38)/b21-15-/t19-,20-,24?,30?,46?/m0/s1
• InChIKey: XOBGOXPLBUBJKS-AWJXEFMGSA-N
• XLogP: 5.15
• TPSA: 181.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate (CID 139474725) is [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate is CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OCC1(COC2CCCCO2)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccc(Br)cc1.

What is the InChIKey of [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

The InChIKey is XOBGOXPLBUBJKS-AWJXEFMGSA-N. The full InChI is InChI=1S/C30H40BrN6O8P/c1-4-7-19(2)44-28(39)20(3)36-46(40,45-23-11-9-22(31)10-12-23)43-17-30(16-42-24-8-5-6-13-41-24)14-21(30)15-37-18-33-25-26(37)34-29(32)35-27(25)38/h9-12,15,18-20,24H,4-8,13-14,16-17H2,1-3H3,(H,36,40)(H3,32,34,35,38)/b21-15-/t19-,20-,24?,30?,46?/m0/s1.

What are the key properties of [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

[(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate has a molecular weight of 723.56 g/mol, XLogP of 5.15, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 139474725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).