7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C19H25ClN4O3 — CID 129113411

IUPAC7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESC=C(/C=C\C(Cl)=C/C)Cn1c(CC)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C19H25ClN4O3/c1-5-14(20)9-8-13(3)12-24-15(6-2)21-17-16(24)18(26)23(10-7-11-25)19(27)22(17)4/h5,8-9,25H,3,6-7,10-12H2,1-2,4H3/b9-8-,14-5+
InChIKeyISUAETXKWMNOJI-KBZALZPKSA-N
MW392.89 g/mol
LogP2.10
Rot. Bonds8

About 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 129113411) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID129113411
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESC=C(/C=C\C(Cl)=C/C)Cn1c(CC)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C19H25ClN4O3/c1-5-14(20)9-8-13(3)12-24-15(6-2)21-17-16(24)18(26)23(10-7-11-25)19(27)22(17)4/h5,8-9,25H,3,6-7,10-12H2,1-2,4H3/b9-8-,14-5+
InChIKeyISUAETXKWMNOJI-KBZALZPKSA-N
XLogP2.10
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276
1-(2-amino-2-methylpropyl)-7,8-diethyl-3-methylpurine-2,6-dione
CID 82466482
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
7-[2-(dimethylamino)ethyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 54323379
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
CID 129112432
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 129113411) is 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is C=C(/C=C\C(Cl)=C/C)Cn1c(CC)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is ISUAETXKWMNOJI-KBZALZPKSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-5-14(20)9-8-13(3)12-24-15(6-2)21-17-16(24)18(26)23(10-7-11-25)19(27)22(17)4/h5,8-9,25H,3,6-7,10-12H2,1-2,4H3/b9-8-,14-5+.
What are the key properties of 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 392.89 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-8-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 129113411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).