8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione

C14H16BrN5O3S — CID 90403261

IUPAC8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
SMILESCc1cnc(Cn2c(Br)nc3c2c(=O)n(CCCO)c(=O)n3C)s1
InChIInChI=1S/C14H16BrN5O3S/c1-8-6-16-9(24-8)7-20-10-11(17-13(20)15)18(2)14(23)19(12(10)22)4-3-5-21/h6,21H,3-5,7H2,1-2H3
InChIKeyNNCKJSDKYWXRND-UHFFFAOYSA-N
MW414.29 g/mol
LogP0.85
Rot. Bonds5

About 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione

8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione (PubChem CID 90403261) has the molecular formula C14H16BrN5O3S and a molecular weight of 414.29 g/mol. Its IUPAC name is 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
PubChem CID90403261
Molecular FormulaC14H16BrN5O3S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC Name8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
SMILESCc1cnc(Cn2c(Br)nc3c2c(=O)n(CCCO)c(=O)n3C)s1
InChIInChI=1S/C14H16BrN5O3S/c1-8-6-16-9(24-8)7-20-10-11(17-13(20)15)18(2)14(23)19(12(10)22)4-3-5-21/h6,21H,3-5,7H2,1-2H3
InChIKeyNNCKJSDKYWXRND-UHFFFAOYSA-N
XLogP0.85
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione with MolForge

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Related Compounds

8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403364
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane
CID 161068132
7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione
CID 139452317
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
CID 90402663
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
CID 57498874
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione (CID 90403261) is 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione is Cc1cnc(Cn2c(Br)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.
What is the InChIKey of 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is NNCKJSDKYWXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O3S/c1-8-6-16-9(24-8)7-20-10-11(17-13(20)15)18(2)14(23)19(12(10)22)4-3-5-21/h6,21H,3-5,7H2,1-2H3.
What are the key properties of 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 414.29 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 90403261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).