(E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate

C22H33N6O9P — CID 44611405

About (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate

(E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate (PubChem CID 44611405) has the molecular formula C22H33N6O9P and a molecular weight of 556.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate
• PubChem CID: 44611405
• Molecular Formula: C22H33N6O9P
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.20
• IUPAC Name: (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)N1CCCOP1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C18H29N6O5P.C4H4O4/c1-13(2)9-14(18(25)27-3)24-5-4-7-29-30(24,26)12-28-8-6-23-11-22-15-16(19)20-10-21-17(15)23;5-3(6)1-2-4(7)8/h10-11,13-14H,4-9,12H2,1-3H3,(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,30?;/m0./s1
• InChIKey: ZUCHQWFULNKHQX-ZVYUDCORSA-N
• XLogP: 1.60
• TPSA: 209.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	1.60
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 (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?

The IUPAC name of (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate (CID 44611405) is (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate.

What is the SMILES notation for (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?

The canonical SMILES for (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1CCCOP1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?

The InChIKey is ZUCHQWFULNKHQX-ZVYUDCORSA-N. The full InChI is InChI=1S/C18H29N6O5P.C4H4O4/c1-13(2)9-14(18(25)27-3)24-5-4-7-29-30(24,26)12-28-8-6-23-11-22-15-16(19)20-10-21-17(15)23;5-3(6)1-2-4(7)8/h10-11,13-14H,4-9,12H2,1-3H3,(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,30?;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?

(E)-but-2-enedioic acid;methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate has a molecular weight of 556.51 g/mol, XLogP of 1.60, 11 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 (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate is sourced from PubChem (CID 44611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).