(E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate

C26H33N6O9P — CID 44611543

About (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate

(E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate (PubChem CID 44611543) has the molecular formula C26H33N6O9P and a molecular weight of 604.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate
• PubChem CID: 44611543
• Molecular Formula: C26H33N6O9P
• Molecular Weight: 604.56 g/mol
• Exact Mass: 604.20
• IUPAC Name: (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)N1CCCOP1(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H29N6O5P.C4H4O4/c1-16(12-27-14-26-19-20(23)24-13-25-21(19)27)32-15-34(30)28(9-6-10-33-34)18(22(29)31-2)11-17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h3-5,7-8,13-14,16,18H,6,9-12,15H2,1-2H3,(H2,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,18+,34?;/m1./s1
• InChIKey: YMHQCMPGGYYACT-YQEOSLRSSA-N
• XLogP: 2.18
• TPSA: 209.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate?

The IUPAC name of (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate (CID 44611543) is (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate.

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

The canonical SMILES for (E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1CCCOP1(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O.

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

The InChIKey is YMHQCMPGGYYACT-YQEOSLRSSA-N. The full InChI is InChI=1S/C22H29N6O5P.C4H4O4/c1-16(12-27-14-26-19-20(23)24-13-25-21(19)27)32-15-34(30)28(9-6-10-33-34)18(22(29)31-2)11-17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h3-5,7-8,13-14,16,18H,6,9-12,15H2,1-2H3,(H2,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,18+,34?;/m1./s1.

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

(E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate has a molecular weight of 604.56 g/mol, XLogP of 2.18, 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-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 44611543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).