7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione

C10H13ClN4O3 — CID 70482858

IUPAC7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCC(O)Cl)n(C)c1=O
InChIInChI=1S/C10H13ClN4O3/c1-13-8-7(9(17)14(2)10(13)18)15(5-12-8)4-3-6(11)16/h5-6,16H,3-4H2,1-2H3
InChIKeyNKZKUPXRPCRCDR-UHFFFAOYSA-N
MW272.69 g/mol
LogP-0.62
Rot. Bonds3

About 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione

7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 70482858) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID70482858
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCC(O)Cl)n(C)c1=O
InChIInChI=1S/C10H13ClN4O3/c1-13-8-7(9(17)14(2)10(13)18)15(5-12-8)4-3-6(11)16/h5-6,16H,3-4H2,1-2H3
InChIKeyNKZKUPXRPCRCDR-UHFFFAOYSA-N
XLogP-0.62
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione (CID 70482858) is 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCC(O)Cl)n(C)c1=O.
What is the InChIKey of 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is NKZKUPXRPCRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-13-8-7(9(17)14(2)10(13)18)15(5-12-8)4-3-6(11)16/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 272.69 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 70482858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).