(Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid

C16H14N4O4 — CID 24851849

IUPAC(Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1nc2c(n1Cc1ccccc1)NC=NC2
InChIInChI=1S/C16H14N4O4/c21-12(6-13(22)16(23)24)15-19-11-7-17-9-18-14(11)20(15)8-10-4-2-1-3-5-10/h1-6,9,21H,7-8H2,(H,17,18)(H,23,24)/b12-6-
InChIKeyRTWVCAGEAGBEIC-SDQBBNPISA-N
MW326.31 g/mol
LogP1.44
Rot. Bonds5

About (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 24851849) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID24851849
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name(Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1nc2c(n1Cc1ccccc1)NC=NC2
InChIInChI=1S/C16H14N4O4/c21-12(6-13(22)16(23)24)15-19-11-7-17-9-18-14(11)20(15)8-10-4-2-1-3-5-10/h1-6,9,21H,7-8H2,(H,17,18)(H,23,24)/b12-6-
InChIKeyRTWVCAGEAGBEIC-SDQBBNPISA-N
XLogP1.44
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 24851849) is (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1nc2c(n1Cc1ccccc1)NC=NC2.
What is the InChIKey of (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RTWVCAGEAGBEIC-SDQBBNPISA-N. The full InChI is InChI=1S/C16H14N4O4/c21-12(6-13(22)16(23)24)15-19-11-7-17-9-18-14(11)20(15)8-10-4-2-1-3-5-10/h1-6,9,21H,7-8H2,(H,17,18)(H,23,24)/b12-6-.
What are the key properties of (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(9-benzyl-3,6-dihydropurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 24851849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).