[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate

C31H40ClFN5O7P — CID 155624171

About [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate (PubChem CID 155624171) has the molecular formula C31H40ClFN5O7P and a molecular weight of 680.11 g/mol. Its IUPAC name is [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate.

Molecular Properties

• Compound Name: [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate
• PubChem CID: 155624171
• Molecular Formula: C31H40ClFN5O7P
• Molecular Weight: 680.11 g/mol
• Exact Mass: 679.23
• IUPAC Name: [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate
• SMILES: C=C1[C@H](COP2(=O)OCC[C@H](c3cc(Cl)ccc3F)O2)[C@@H](OC(=O)CCCCCCCCC)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C31H40ClFN5O7P/c1-3-4-5-6-7-8-9-10-27(39)44-26-16-24(38-18-35-28-29(38)36-31(34)37-30(28)40)19(2)22(26)17-43-46(41)42-14-13-25(45-46)21-15-20(32)11-12-23(21)33/h11-12,15,18,22,24-26H,2-10,13-14,16-17H2,1H3,(H3,34,36,37,40)/t22-,24-,25+,26-,46?/m0/s1
• InChIKey: YZEANIIJMAUTDF-FKUGIPNFSA-N
• XLogP: 6.97
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.11
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate?

The IUPAC name of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate (CID 155624171) is [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate.

What is the SMILES notation for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate?

The canonical SMILES for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate is C=C1[C@H](COP2(=O)OCC[C@H](c3cc(Cl)ccc3F)O2)[C@@H](OC(=O)CCCCCCCCC)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate?

The InChIKey is YZEANIIJMAUTDF-FKUGIPNFSA-N. The full InChI is InChI=1S/C31H40ClFN5O7P/c1-3-4-5-6-7-8-9-10-27(39)44-26-16-24(38-18-35-28-29(38)36-31(34)37-30(28)40)19(2)22(26)17-43-46(41)42-14-13-25(45-46)21-15-20(32)11-12-23(21)33/h11-12,15,18,22,24-26H,2-10,13-14,16-17H2,1H3,(H3,34,36,37,40)/t22-,24-,25+,26-,46?/m0/s1.

What are the key properties of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate?

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate has a molecular weight of 680.11 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate is sourced from PubChem (CID 155624171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).