[5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate

C25H31ClN5O8P — CID 123213256

About [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate

[5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate (PubChem CID 123213256) has the molecular formula C25H31ClN5O8P and a molecular weight of 595.98 g/mol. Its IUPAC name is [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate.

Molecular Properties

• Compound Name: [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate
• PubChem CID: 123213256
• Molecular Formula: C25H31ClN5O8P
• Molecular Weight: 595.98 g/mol
• Exact Mass: 595.16
• IUPAC Name: [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(COP2(=O)OCCC(c3cccc(Cl)c3)O2)C(OC(=O)CC)C1C
• InChI: InChI=1S/C25H31ClN5O8P/c1-4-19(32)38-21-14(3)24(31-13-28-20-22(31)29-25(27)30-23(20)34-5-2)37-18(21)12-36-40(33)35-10-9-17(39-40)15-7-6-8-16(26)11-15/h6-8,11,13-14,17-18,21,24H,4-5,9-10,12H2,1-3H3,(H2,27,29,30)
• InChIKey: VRSUVDFNCDIRAB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 159.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.98
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate?

The IUPAC name of [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate (CID 123213256) is [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate.

What is the SMILES notation for [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate?

The canonical SMILES for [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate is CCOc1nc(N)nc2c1ncn2C1OC(COP2(=O)OCCC(c3cccc(Cl)c3)O2)C(OC(=O)CC)C1C.

What is the InChIKey of [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate?

The InChIKey is VRSUVDFNCDIRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN5O8P/c1-4-19(32)38-21-14(3)24(31-13-28-20-22(31)29-25(27)30-23(20)34-5-2)37-18(21)12-36-40(33)35-10-9-17(39-40)15-7-6-8-16(26)11-15/h6-8,11,13-14,17-18,21,24H,4-5,9-10,12H2,1-3H3,(H2,27,29,30).

What are the key properties of [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate?

[5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate has a molecular weight of 595.98 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate is sourced from PubChem (CID 123213256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).