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

C19H27N6O9P — CID 44611267

IUPAC(E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23N6O5P.C4H4O4/c1-11(15(22)24-2)21-4-3-6-26-27(21,23)10-25-7-5-20-9-19-12-13(16)17-8-18-14(12)20;5-3(6)1-2-4(7)8/h8-9,11H,3-7,10H2,1-2H3,(H2,16,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,27-;/m0./s1
InChIKeyWXMGXJANYOFMTF-AIDOBZTLSA-N
MW514.43 g/mol
LogP0.57
Rot. Bonds9

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

(E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate (PubChem CID 44611267) has the molecular formula C19H27N6O9P and a molecular weight of 514.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate
PubChem CID44611267
Molecular FormulaC19H27N6O9P
Molecular Weight514.43 g/mol
Exact Mass514.16
IUPAC Name(E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23N6O5P.C4H4O4/c1-11(15(22)24-2)21-4-3-6-26-27(21,23)10-25-7-5-20-9-19-12-13(16)17-8-18-14(12)20;5-3(6)1-2-4(7)8/h8-9,11H,3-7,10H2,1-2H3,(H2,16,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,27-;/m0./s1
InChIKeyWXMGXJANYOFMTF-AIDOBZTLSA-N
XLogP0.57
TPSA209.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate?
The IUPAC name of (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate (CID 44611267) is (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate is COC(=O)[C@H](C)N1CCCO[P@@]1(=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-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate?
The InChIKey is WXMGXJANYOFMTF-AIDOBZTLSA-N. The full InChI is InChI=1S/C15H23N6O5P.C4H4O4/c1-11(15(22)24-2)21-4-3-6-26-27(21,23)10-25-7-5-20-9-19-12-13(16)17-8-18-14(12)20;5-3(6)1-2-4(7)8/h8-9,11H,3-7,10H2,1-2H3,(H2,16,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,27-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate?
(E)-but-2-enedioic acid;methyl (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate has a molecular weight of 514.43 g/mol, XLogP of 0.57, 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 (2S)-2-[(2S)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]propanoate is sourced from PubChem (CID 44611267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).