[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate

C23H34N5O7PS — CID 44512139

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate (PubChem CID 44512139) has the molecular formula C23H34N5O7PS and a molecular weight of 555.59 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate.

Molecular Properties

• Compound Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate
• PubChem CID: 44512139
• Molecular Formula: C23H34N5O7PS
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.19
• IUPAC Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=S)(OCOC(=O)C1CCCC1)OCOC(=O)C1CCCC1
• InChI: InChI=1S/C23H34N5O7PS/c1-16(10-28-12-27-19-20(24)25-11-26-21(19)28)33-15-36(37,34-13-31-22(29)17-6-2-3-7-17)35-14-32-23(30)18-8-4-5-9-18/h11-12,16-18H,2-10,13-15H2,1H3,(H2,24,25,26)/t16-/m1/s1
• InChIKey: GIKDLQZGGBUZFY-MRXNPFEDSA-N
• XLogP: 3.50
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate?

The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate (CID 44512139) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate.

What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate?

The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=S)(OCOC(=O)C1CCCC1)OCOC(=O)C1CCCC1.

What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate?

The InChIKey is GIKDLQZGGBUZFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H34N5O7PS/c1-16(10-28-12-27-19-20(24)25-11-26-21(19)28)33-15-36(37,34-13-31-22(29)17-6-2-3-7-17)35-14-32-23(30)18-8-4-5-9-18/h11-12,16-18H,2-10,13-15H2,1H3,(H2,24,25,26)/t16-/m1/s1.

What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate?

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate has a molecular weight of 555.59 g/mol, XLogP of 3.50, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate is sourced from PubChem (CID 44512139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).