bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)

C19H22N10O9 — CID 139146435

IUPACbis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)
SMILESCO.Nc1nc[nH+]c2nc[nH]c12.Nc1nc[nH+]c2nc[nH]c12.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/2C5H5N5.2C4H4O4.CH4O/c2*6-4-3-5(9-1-7-3)10-2-8-4;2*5-3(6)1-2-4(7)8;1-2/h2*1-2H,(H3,6,7,8,9,10);2*1-2H,(H,5,6)(H,7,8);2H,1H3/b;;2*2-1-;
InChIKeyFCOCIPBUHMQDEU-BFIADXHOSA-N
MW534.45 g/mol
LogP-4.93
Rot. Bonds4

About bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)

bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine) (PubChem CID 139146435) has the molecular formula C19H22N10O9 and a molecular weight of 534.45 g/mol. Its IUPAC name is bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine).

Molecular Properties

Compound Namebis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)
PubChem CID139146435
Molecular FormulaC19H22N10O9
Molecular Weight534.45 g/mol
Exact Mass534.16
IUPAC Namebis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)
SMILESCO.Nc1nc[nH+]c2nc[nH]c12.Nc1nc[nH+]c2nc[nH]c12.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/2C5H5N5.2C4H4O4.CH4O/c2*6-4-3-5(9-1-7-3)10-2-8-4;2*5-3(6)1-2-4(7)8;1-2/h2*1-2H,(H3,6,7,8,9,10);2*1-2H,(H,5,6)(H,7,8);2H,1H3/b;;2*2-1-;
InChIKeyFCOCIPBUHMQDEU-BFIADXHOSA-N
XLogP-4.93
TPSA338.55 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 5-4.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)?
The IUPAC name of bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine) (CID 139146435) is bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine).
What is the SMILES notation for bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)?
The canonical SMILES for bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine) is CO.Nc1nc[nH+]c2nc[nH]c12.Nc1nc[nH+]c2nc[nH]c12.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)?
The InChIKey is FCOCIPBUHMQDEU-BFIADXHOSA-N. The full InChI is InChI=1S/2C5H5N5.2C4H4O4.CH4O/c2*6-4-3-5(9-1-7-3)10-2-8-4;2*5-3(6)1-2-4(7)8;1-2/h2*1-2H,(H3,6,7,8,9,10);2*1-2H,(H,5,6)(H,7,8);2H,1H3/b;;2*2-1-;.
What are the key properties of bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine)?
bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine) has a molecular weight of 534.45 g/mol, XLogP of -4.93, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-4-hydroxy-4-oxobut-2-enoate);methanol;bis(7H-purin-3-ium-6-amine) is sourced from PubChem (CID 139146435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).