methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate

C24H30FN6O5PS — CID 123287061

About methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate

methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate (PubChem CID 123287061) has the molecular formula C24H30FN6O5PS and a molecular weight of 564.58 g/mol. Its IUPAC name is methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
• PubChem CID: 123287061
• Molecular Formula: C24H30FN6O5PS
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.17
• IUPAC Name: methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
• SMILES: CCCSc1nc(NC2CC2c2ccc(F)c(P)c2)c2nnn(C3CC(OCC(=O)OC)C(O)C3O)c2n1
• InChI: InChI=1S/C24H30FN6O5PS/c1-3-6-38-24-27-22(26-14-8-12(14)11-4-5-13(25)17(37)7-11)19-23(28-24)31(30-29-19)15-9-16(21(34)20(15)33)36-10-18(32)35-2/h4-5,7,12,14-16,20-21,33-34H,3,6,8-10,37H2,1-2H3,(H,26,27,28)
• InChIKey: RPRPPERULMECEV-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 144.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	1.56
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 methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?

The IUPAC name of methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate (CID 123287061) is methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate.

What is the SMILES notation for methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?

The canonical SMILES for methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate is CCCSc1nc(NC2CC2c2ccc(F)c(P)c2)c2nnn(C3CC(OCC(=O)OC)C(O)C3O)c2n1.

What is the InChIKey of methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?

The InChIKey is RPRPPERULMECEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN6O5PS/c1-3-6-38-24-27-22(26-14-8-12(14)11-4-5-13(25)17(37)7-11)19-23(28-24)31(30-29-19)15-9-16(21(34)20(15)33)36-10-18(32)35-2/h4-5,7,12,14-16,20-21,33-34H,3,6,8-10,37H2,1-2H3,(H,26,27,28).

What are the key properties of methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?

methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate has a molecular weight of 564.58 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate is sourced from PubChem (CID 123287061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).