[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate

C23H31N5O6 — CID 54441453

IUPAC[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1OCC(O)CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H31N5O6/c1-4-8-19(30)34-18-10-6-5-9-17(18)33-14-16(29)13-24-11-7-12-28-15-25-21-20(28)22(31)27(3)23(32)26(21)2/h5-6,9-10,15-16,24,29H,4,7-8,11-14H2,1-3H3
InChIKeyWOJUNGJEUDGFAQ-UHFFFAOYSA-N
MW473.53 g/mol
LogP0.56
Rot. Bonds12

About [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate

[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate (PubChem CID 54441453) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate.

Molecular Properties

Compound Name[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
PubChem CID54441453
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1OCC(O)CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H31N5O6/c1-4-8-19(30)34-18-10-6-5-9-17(18)33-14-16(29)13-24-11-7-12-28-15-25-21-20(28)22(31)27(3)23(32)26(21)2/h5-6,9-10,15-16,24,29H,4,7-8,11-14H2,1-3H3
InChIKeyWOJUNGJEUDGFAQ-UHFFFAOYSA-N
XLogP0.56
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850
7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 21490694
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 76971846
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate?
The IUPAC name of [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate (CID 54441453) is [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate.
What is the SMILES notation for [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate?
The canonical SMILES for [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate is CCCC(=O)Oc1ccccc1OCC(O)CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate?
The InChIKey is WOJUNGJEUDGFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-4-8-19(30)34-18-10-6-5-9-17(18)33-14-16(29)13-24-11-7-12-28-15-25-21-20(28)22(31)27(3)23(32)26(21)2/h5-6,9-10,15-16,24,29H,4,7-8,11-14H2,1-3H3.
What are the key properties of [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate?
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate has a molecular weight of 473.53 g/mol, XLogP of 0.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate is sourced from PubChem (CID 54441453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).