7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C18H23N5O5 — CID 110181356

IUPAC7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CNCCc2ccc(O)c(O)c2)n(C)c1=O
InChIInChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)9-12(24)8-19-6-5-11-3-4-13(25)14(26)7-11/h3-4,7,10,12,19,24-26H,5-6,8-9H2,1-2H3
InChIKeyRTHAOHZDGWPCBR-UHFFFAOYSA-N
MW389.41 g/mol
LogP-0.96
Rot. Bonds7

About 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110181356) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110181356
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CNCCc2ccc(O)c(O)c2)n(C)c1=O
InChIInChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)9-12(24)8-19-6-5-11-3-4-13(25)14(26)7-11/h3-4,7,10,12,19,24-26H,5-6,8-9H2,1-2H3
InChIKeyRTHAOHZDGWPCBR-UHFFFAOYSA-N
XLogP-0.96
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981
7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
CID 110176054
7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
CID 23964093
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 110181356) is 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CNCCc2ccc(O)c(O)c2)n(C)c1=O.
What is the InChIKey of 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RTHAOHZDGWPCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)9-12(24)8-19-6-5-11-3-4-13(25)14(26)7-11/h3-4,7,10,12,19,24-26H,5-6,8-9H2,1-2H3.
What are the key properties of 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 389.41 g/mol, XLogP of -0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110181356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).