(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid

C20H22N4O4 — CID 6439089

IUPAC(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
InChIKeyUGCOFEOEBHUEHA-JXMROGBWSA-N
MW382.42 g/mol
LogP2.47
Rot. Bonds7

About (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid (PubChem CID 6439089) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
PubChem CID6439089
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
InChIKeyUGCOFEOEBHUEHA-JXMROGBWSA-N
XLogP2.47
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid (CID 6439089) is (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid is CCCn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2n(CCC)c1=O.
What is the InChIKey of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
The InChIKey is UGCOFEOEBHUEHA-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+.
What are the key properties of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6439089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).