2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

C16H26N7O4+ — CID 74572449

IUPAC2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C16H25N7O4/c1-19-14-13(15(26)20(2)16(19)27)23(9-11(17)25)12(18-14)10-22-5-3-21(4-6-22)7-8-24/h13,24H,3-10H2,1-2H3,(H-,17,25)/p+1
InChIKeyBSJCOCNETNYVEA-UHFFFAOYSA-O
MW380.43 g/mol
LogP-3.20
Rot. Bonds6

About 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 74572449) has the molecular formula C16H26N7O4+ and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID74572449
Molecular FormulaC16H26N7O4+
Molecular Weight380.43 g/mol
Exact Mass380.20
IUPAC Name2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C16H25N7O4/c1-19-14-13(15(26)20(2)16(19)27)23(9-11(17)25)12(18-14)10-22-5-3-21(4-6-22)7-8-24/h13,24H,3-10H2,1-2H3,(H-,17,25)/p+1
InChIKeyBSJCOCNETNYVEA-UHFFFAOYSA-O
XLogP-3.20
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-3.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-Ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327293

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 74572449) is 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is BSJCOCNETNYVEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N7O4/c1-19-14-13(15(26)20(2)16(19)27)23(9-11(17)25)12(18-14)10-22-5-3-21(4-6-22)7-8-24/h13,24H,3-10H2,1-2H3,(H-,17,25)/p+1.
What are the key properties of 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 380.43 g/mol, XLogP of -3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 74572449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).