(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid

C10H10N4O4 — CID 90403855

IUPAC(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
SMILESCn1c(=O)c2[nH]c(/C=C/C(=O)O)nc2n(C)c1=O
InChIInChI=1S/C10H10N4O4/c1-13-8-7(9(17)14(2)10(13)18)11-5(12-8)3-4-6(15)16/h3-4H,1-2H3,(H,11,12)(H,15,16)/b4-3+
InChIKeyMMNHXLFDONPVOX-ONEGZZNKSA-N
MW250.21 g/mol
LogP-0.94
Rot. Bonds2

About (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid

(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid (PubChem CID 90403855) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
PubChem CID90403855
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
SMILESCn1c(=O)c2[nH]c(/C=C/C(=O)O)nc2n(C)c1=O
InChIInChI=1S/C10H10N4O4/c1-13-8-7(9(17)14(2)10(13)18)11-5(12-8)3-4-6(15)16/h3-4H,1-2H3,(H,11,12)(H,15,16)/b4-3+
InChIKeyMMNHXLFDONPVOX-ONEGZZNKSA-N
XLogP-0.94
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.94
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-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid (CID 90403855) is (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid is Cn1c(=O)c2[nH]c(/C=C/C(=O)O)nc2n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid?
The InChIKey is MMNHXLFDONPVOX-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-13-8-7(9(17)14(2)10(13)18)11-5(12-8)3-4-6(15)16/h3-4H,1-2H3,(H,11,12)(H,15,16)/b4-3+.
What are the key properties of (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid?
(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid has a molecular weight of 250.21 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid is sourced from PubChem (CID 90403855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).