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

C21H31N6O9P — CID 45487947

IUPAC(E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27N6O5P.C4H4O4/c1-12(2)14(17(24)26-3)23-5-4-7-28-29(23,25)11-27-8-6-22-10-21-13-15(18)19-9-20-16(13)22;5-3(6)1-2-4(7)8/h9-10,12,14H,4-8,11H2,1-3H3,(H2,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,29+;/m0./s1
InChIKeyZIFVOYKZJCOGHT-SXMNZCTQSA-N
MW542.49 g/mol
LogP1.21
Rot. Bonds10

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

(E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate (PubChem CID 45487947) has the molecular formula C21H31N6O9P and a molecular weight of 542.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate
PubChem CID45487947
Molecular FormulaC21H31N6O9P
Molecular Weight542.49 g/mol
Exact Mass542.19
IUPAC Name(E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27N6O5P.C4H4O4/c1-12(2)14(17(24)26-3)23-5-4-7-28-29(23,25)11-27-8-6-22-10-21-13-15(18)19-9-20-16(13)22;5-3(6)1-2-4(7)8/h9-10,12,14H,4-8,11H2,1-3H3,(H2,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,29+;/m0./s1
InChIKeyZIFVOYKZJCOGHT-SXMNZCTQSA-N
XLogP1.21
TPSA209.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 51.21
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-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate?
The IUPAC name of (E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate (CID 45487947) is (E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)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-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate?
The InChIKey is ZIFVOYKZJCOGHT-SXMNZCTQSA-N. The full InChI is InChI=1S/C17H27N6O5P.C4H4O4/c1-12(2)14(17(24)26-3)23-5-4-7-28-29(23,25)11-27-8-6-22-10-21-13-15(18)19-9-20-16(13)22;5-3(6)1-2-4(7)8/h9-10,12,14H,4-8,11H2,1-3H3,(H2,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,29+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate?
(E)-but-2-enedioic acid;methyl (2S)-2-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate has a molecular weight of 542.49 g/mol, XLogP of 1.21, 10 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-[(2R)-2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-methylbutanoate is sourced from PubChem (CID 45487947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).