benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride

C21H31ClN6O5 — CID 110175548

IUPACbenzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
SMILESCn1c(=O)c2c(nc(N(CCO)CCO)n2CC(O)C[NH2+]Cc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C21H30N6O5.ClH/c1-24-18-17(19(31)25(2)21(24)32)27(20(23-18)26(8-10-28)9-11-29)14-16(30)13-22-12-15-6-4-3-5-7-15;/h3-7,16,22,28-30H,8-14H2,1-2H3;1H
InChIKeyLOSOWOKLOHDUNC-UHFFFAOYSA-N
MW482.97 g/mol
LogP-5.65
Rot. Bonds11

About benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride

benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride (PubChem CID 110175548) has the molecular formula C21H31ClN6O5 and a molecular weight of 482.97 g/mol. Its IUPAC name is benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
PubChem CID110175548
Molecular FormulaC21H31ClN6O5
Molecular Weight482.97 g/mol
Exact Mass482.20
IUPAC Namebenzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
SMILESCn1c(=O)c2c(nc(N(CCO)CCO)n2CC(O)C[NH2+]Cc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C21H30N6O5.ClH/c1-24-18-17(19(31)25(2)21(24)32)27(20(23-18)26(8-10-28)9-11-29)14-16(30)13-22-12-15-6-4-3-5-7-15;/h3-7,16,22,28-30H,8-14H2,1-2H3;1H
InChIKeyLOSOWOKLOHDUNC-UHFFFAOYSA-N
XLogP-5.65
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 5-5.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
CID 110175186
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
CID 110175561
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3147928
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175180
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride?
The IUPAC name of benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride (CID 110175548) is benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride.
What is the SMILES notation for benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride?
The canonical SMILES for benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride is Cn1c(=O)c2c(nc(N(CCO)CCO)n2CC(O)C[NH2+]Cc2ccccc2)n(C)c1=O.[Cl-].
What is the InChIKey of benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride?
The InChIKey is LOSOWOKLOHDUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5.ClH/c1-24-18-17(19(31)25(2)21(24)32)27(20(23-18)26(8-10-28)9-11-29)14-16(30)13-22-12-15-6-4-3-5-7-15;/h3-7,16,22,28-30H,8-14H2,1-2H3;1H.
What are the key properties of benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride?
benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride has a molecular weight of 482.97 g/mol, XLogP of -5.65, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride is sourced from PubChem (CID 110175548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).