8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione

C10H12Br2N4O2 — CID 7164468

IUPAC8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@H](Br)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12Br2N4O2/c1-5(11)4-16-6-7(13-9(16)12)14(2)10(18)15(3)8(6)17/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyCWVWFKZVQRMWRJ-YFKPBYRVSA-N
MW380.04 g/mol
LogP0.98
Rot. Bonds2

About 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione

8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7164468) has the molecular formula C10H12Br2N4O2 and a molecular weight of 380.04 g/mol. Its IUPAC name is 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7164468
Molecular FormulaC10H12Br2N4O2
Molecular Weight380.04 g/mol
Exact Mass377.93
IUPAC Name8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@H](Br)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12Br2N4O2/c1-5(11)4-16-6-7(13-9(16)12)14(2)10(18)15(3)8(6)17/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyCWVWFKZVQRMWRJ-YFKPBYRVSA-N
XLogP0.98
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 6547064
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
CID 5163300
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione (CID 7164468) is 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione is C[C@H](Br)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CWVWFKZVQRMWRJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H12Br2N4O2/c1-5(11)4-16-6-7(13-9(16)12)14(2)10(18)15(3)8(6)17/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 380.04 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7164468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).