(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid

C20H29N5O5 — CID 10477169

IUPAC(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
SMILESCCCn1c(=O)c2[nH]c(CCCCCNC(=O)/C=C/C(=O)O)nc2n(CCC)c1=O
InChIInChI=1S/C20H29N5O5/c1-3-12-24-18-17(19(29)25(13-4-2)20(24)30)22-14(23-18)8-6-5-7-11-21-15(26)9-10-16(27)28/h9-10H,3-8,11-13H2,1-2H3,(H,21,26)(H,22,23)(H,27,28)/b10-9+
InChIKeyQJJFZHGVYFSBEF-MDZDMXLPSA-N
MW419.48 g/mol
LogP1.18
Rot. Bonds12

About (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid

(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid (PubChem CID 10477169) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
PubChem CID10477169
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
SMILESCCCn1c(=O)c2[nH]c(CCCCCNC(=O)/C=C/C(=O)O)nc2n(CCC)c1=O
InChIInChI=1S/C20H29N5O5/c1-3-12-24-18-17(19(29)25(13-4-2)20(24)30)22-14(23-18)8-6-5-7-11-21-15(26)9-10-16(27)28/h9-10H,3-8,11-13H2,1-2H3,(H,21,26)(H,22,23)(H,27,28)/b10-9+
InChIKeyQJJFZHGVYFSBEF-MDZDMXLPSA-N
XLogP1.18
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
CID 175147253
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid (CID 10477169) is (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid is CCCn1c(=O)c2[nH]c(CCCCCNC(=O)/C=C/C(=O)O)nc2n(CCC)c1=O.
What is the InChIKey of (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid?
The InChIKey is QJJFZHGVYFSBEF-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-3-12-24-18-17(19(29)25(13-4-2)20(24)30)22-14(23-18)8-6-5-7-11-21-15(26)9-10-16(27)28/h9-10H,3-8,11-13H2,1-2H3,(H,21,26)(H,22,23)(H,27,28)/b10-9+.
What are the key properties of (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid?
(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 1.18, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 10477169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).