8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione

C20H29N5O4 — CID 123802920

IUPAC8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione
SMILESC=C(C)/C(=C\N=C(C)C)Cn1c(OCC)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C20H29N5O4/c1-7-29-19-22-17-16(18(27)24(9-8-10-26)20(28)23(17)6)25(19)12-15(13(2)3)11-21-14(4)5/h11,26H,2,7-10,12H2,1,3-6H3/b15-11-
InChIKeyLZSUHBFRBACGOZ-PTNGSMBKSA-N
MW403.48 g/mol
LogP1.62
Rot. Bonds9

About 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione

8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione (PubChem CID 123802920) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione.

Molecular Properties

Compound Name8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione
PubChem CID123802920
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione
SMILESC=C(C)/C(=C\N=C(C)C)Cn1c(OCC)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C20H29N5O4/c1-7-29-19-22-17-16(18(27)24(9-8-10-26)20(28)23(17)6)25(19)12-15(13(2)3)11-21-14(4)5/h11,26H,2,7-10,12H2,1,3-6H3/b15-11-
InChIKeyLZSUHBFRBACGOZ-PTNGSMBKSA-N
XLogP1.62
TPSA103.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione 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-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403364
7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129113411
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
CID 123831791
CID 123831791
8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403261
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate
CID 10831551
7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 130445352
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione?
The IUPAC name of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione (CID 123802920) is 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione.
What is the SMILES notation for 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione?
The canonical SMILES for 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione is C=C(C)/C(=C\N=C(C)C)Cn1c(OCC)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione?
The InChIKey is LZSUHBFRBACGOZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-7-29-19-22-17-16(18(27)24(9-8-10-26)20(28)23(17)6)25(19)12-15(13(2)3)11-21-14(4)5/h11,26H,2,7-10,12H2,1,3-6H3/b15-11-.
What are the key properties of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione?
8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione has a molecular weight of 403.48 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(2E)-3-methyl-2-[(propan-2-ylideneamino)methylidene]but-3-enyl]purine-2,6-dione is sourced from PubChem (CID 123802920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).