2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H41N6O8P — CID 155409780

About 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155409780) has the molecular formula C30H41N6O8P and a molecular weight of 644.67 g/mol. Its IUPAC name is 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155409780
• Molecular Formula: C30H41N6O8P
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.27
• IUPAC Name: 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCC(CCC)COC(=O)C(C)NP(=O)(OC[C@]1(COC(C)=O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
• InChI: InChI=1S/C30H41N6O8P/c1-5-10-22(11-6-2)16-41-28(39)20(3)35-45(40,44-24-12-8-7-9-13-24)43-18-30(17-42-21(4)37)14-23(30)15-36-19-32-25-26(36)33-29(31)34-27(25)38/h7-9,12-13,15,19-20,22H,5-6,10-11,14,16-18H2,1-4H3,(H,35,40)(H3,31,33,34,38)/b23-15-/t20?,30-,45?/m1/s1
• InChIKey: URPFIXUBJSUOLQ-ATTIPITMSA-N
• XLogP: 4.44
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	4.44
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 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155409780) is 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCC(CCC)COC(=O)C(C)NP(=O)(OC[C@]1(COC(C)=O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.

What is the InChIKey of 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is URPFIXUBJSUOLQ-ATTIPITMSA-N. The full InChI is InChI=1S/C30H41N6O8P/c1-5-10-22(11-6-2)16-41-28(39)20(3)35-45(40,44-24-12-8-7-9-13-24)43-18-30(17-42-21(4)37)14-23(30)15-36-19-32-25-26(36)33-29(31)34-27(25)38/h7-9,12-13,15,19-20,22H,5-6,10-11,14,16-18H2,1-4H3,(H,35,40)(H3,31,33,34,38)/b23-15-/t20?,30-,45?/m1/s1.

What are the key properties of 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 644.67 g/mol, XLogP of 4.44, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155409780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).