benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride

C21H29ClN6O4 — CID 110175191

IUPACbenzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CC(O)C[NH2+]Cc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C21H28N6O4.ClH/c1-24-18-17(19(29)25(2)21(24)30)27(20(23-18)26-8-10-31-11-9-26)14-16(28)13-22-12-15-6-4-3-5-7-15;/h3-7,16,22,28H,8-14H2,1-2H3;1H
InChIKeySRYRADIGUYADOE-UHFFFAOYSA-N
MW464.95 g/mol
LogP-4.60
Rot. Bonds7

About benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride

benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride (PubChem CID 110175191) has the molecular formula C21H29ClN6O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
PubChem CID110175191
Molecular FormulaC21H29ClN6O4
Molecular Weight464.95 g/mol
Exact Mass464.19
IUPAC Namebenzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CC(O)C[NH2+]Cc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C21H28N6O4.ClH/c1-24-18-17(19(29)25(2)21(24)30)27(20(23-18)26-8-10-31-11-9-26)14-16(28)13-22-12-15-6-4-3-5-7-15;/h3-7,16,22,28H,8-14H2,1-2H3;1H
InChIKeySRYRADIGUYADOE-UHFFFAOYSA-N
XLogP-4.60
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 5-4.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride with MolForge

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Related Compounds

7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
CID 110175548
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
CID 2825476
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 92651890
1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
CID 30842870
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride?
The IUPAC name of benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride (CID 110175191) is benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride.
What is the SMILES notation for benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride?
The canonical SMILES for benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride is Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(O)C[NH2+]Cc2ccccc2)n(C)c1=O.[Cl-].
What is the InChIKey of benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride?
The InChIKey is SRYRADIGUYADOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4.ClH/c1-24-18-17(19(29)25(2)21(24)30)27(20(23-18)26-8-10-31-11-9-26)14-16(28)13-22-12-15-6-4-3-5-7-15;/h3-7,16,22,28H,8-14H2,1-2H3;1H.
What are the key properties of benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride?
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride has a molecular weight of 464.95 g/mol, XLogP of -4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride is sourced from PubChem (CID 110175191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).