(E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate

C18H25N6O9P — CID 44611545

About (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate

(E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate (PubChem CID 44611545) has the molecular formula C18H25N6O9P and a molecular weight of 500.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate
• PubChem CID: 44611545
• Molecular Formula: C18H25N6O9P
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.14
• IUPAC Name: (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate
• SMILES: COC(=O)CN1CCCOP1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C14H21N6O5P.C4H4O4/c1-23-11(21)7-20-3-2-5-25-26(20,22)10-24-6-4-19-9-18-12-13(15)16-8-17-14(12)19;5-3(6)1-2-4(7)8/h8-9H,2-7,10H2,1H3,(H2,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: NLCRHIUHDZDUPB-WLHGVMLRSA-N
• XLogP: 0.18
• TPSA: 209.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate?

The IUPAC name of (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate (CID 44611545) is (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate.

What is the SMILES notation for (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate?

The canonical SMILES for (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate is COC(=O)CN1CCCOP1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate?

The InChIKey is NLCRHIUHDZDUPB-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H21N6O5P.C4H4O4/c1-23-11(21)7-20-3-2-5-25-26(20,22)10-24-6-4-19-9-18-12-13(15)16-8-17-14(12)19;5-3(6)1-2-4(7)8/h8-9H,2-7,10H2,1H3,(H2,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate?

(E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate has a molecular weight of 500.41 g/mol, XLogP of 0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;methyl 2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]acetate is sourced from PubChem (CID 44611545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).