7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione

C25H31ClN4O4 — CID 130445547

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione
SMILESC/C=C\C(=C(/C)Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C25H31ClN4O4/c1-6-8-20(16(2)3)17(4)34-24-27-22-21(30(24)15-18-9-11-19(26)12-10-18)23(32)29(13-7-14-31)25(33)28(22)5/h6,8-12,16,31H,7,13-15H2,1-5H3/b8-6-,20-17-
InChIKeyUFXHXZAJFCVLCP-LIWKJCBZSA-N
MW487.00 g/mol
LogP3.87
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione (PubChem CID 130445547) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione
PubChem CID130445547
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione
SMILESC/C=C\C(=C(/C)Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C25H31ClN4O4/c1-6-8-20(16(2)3)17(4)34-24-27-22-21(30(24)15-18-9-11-19(26)12-10-18)23(32)29(13-7-14-31)25(33)28(22)5/h6,8-12,16,31H,7,13-15H2,1-5H3/b8-6-,20-17-
InChIKeyUFXHXZAJFCVLCP-LIWKJCBZSA-N
XLogP3.87
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
CID 129112432
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 167433679
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
CID 123831791
CID 123831791

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione (CID 130445547) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione is C/C=C\C(=C(/C)Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione?
The InChIKey is UFXHXZAJFCVLCP-LIWKJCBZSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-6-8-20(16(2)3)17(4)34-24-27-22-21(30(24)15-18-9-11-19(26)12-10-18)23(32)29(13-7-14-31)25(33)28(22)5/h6,8-12,16,31H,7,13-15H2,1-5H3/b8-6-,20-17-.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione has a molecular weight of 487.00 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione is sourced from PubChem (CID 130445547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).