[(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate

C29H38BrN6O8P — CID 139467770

About [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate

[(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate (PubChem CID 139467770) has the molecular formula C29H38BrN6O8P and a molecular weight of 709.53 g/mol. Its IUPAC name is [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate.

Molecular Properties

• Compound Name: [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate
• PubChem CID: 139467770
• Molecular Formula: C29H38BrN6O8P
• Molecular Weight: 709.53 g/mol
• Exact Mass: 708.17
• IUPAC Name: [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate
• SMILES: CCCC(=O)OC[C@@]1(CO[P@@](=O)(NC(C)C(=O)OC(C)CCC)Oc2ccc(Br)cc2)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C29H38BrN6O8P/c1-5-7-18(3)43-27(39)19(4)35-45(40,44-22-11-9-21(30)10-12-22)42-16-29(15-41-23(37)8-6-2)13-20(29)14-36-17-32-24-25(36)33-28(31)34-26(24)38/h9-12,14,17-19H,5-8,13,15-16H2,1-4H3,(H,35,40)(H3,31,33,34,38)/b20-14-/t18?,19?,29-,45+/m1/s1
• InChIKey: LLCKWDLDQSDUKS-UDZNBRQYSA-N
• XLogP: 4.95
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.53
LogP ≤ 5	4.95
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 [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

The IUPAC name of [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate (CID 139467770) is [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate.

What is the SMILES notation for [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

The canonical SMILES for [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate is CCCC(=O)OC[C@@]1(CO[P@@](=O)(NC(C)C(=O)OC(C)CCC)Oc2ccc(Br)cc2)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

The InChIKey is LLCKWDLDQSDUKS-UDZNBRQYSA-N. The full InChI is InChI=1S/C29H38BrN6O8P/c1-5-7-18(3)43-27(39)19(4)35-45(40,44-22-11-9-21(30)10-12-22)42-16-29(15-41-23(37)8-6-2)13-20(29)14-36-17-32-24-25(36)33-28(31)34-26(24)38/h9-12,14,17-19H,5-8,13,15-16H2,1-4H3,(H,35,40)(H3,31,33,34,38)/b20-14-/t18?,19?,29-,45+/m1/s1.

What are the key properties of [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

[(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate has a molecular weight of 709.53 g/mol, XLogP of 4.95, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate is sourced from PubChem (CID 139467770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).