8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione

C8H9ClN4O2 — CID 114402437

IUPAC8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CCCCl)nc2[nH]1
InChIInChI=1S/C8H9ClN4O2/c9-3-1-2-4-10-5-6(11-4)12-8(15)13-7(5)14/h1-3H2,(H3,10,11,12,13,14,15)
InChIKeyADQSFQYTCMDZLZ-UHFFFAOYSA-N
MW228.64 g/mol
LogP0.11
Rot. Bonds3

About 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione

8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402437) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402437
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CCCCl)nc2[nH]1
InChIInChI=1S/C8H9ClN4O2/c9-3-1-2-4-10-5-6(11-4)12-8(15)13-7(5)14/h1-3H2,(H3,10,11,12,13,14,15)
InChIKeyADQSFQYTCMDZLZ-UHFFFAOYSA-N
XLogP0.11
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
CID 54052598
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
CID 114402403
8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
CID 70978513
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027
8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 114402262
8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
CID 114402156
8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
CID 114402191

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione (CID 114402437) is 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(CCCCl)nc2[nH]1.
What is the InChIKey of 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is ADQSFQYTCMDZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2/c9-3-1-2-4-10-5-6(11-4)12-8(15)13-7(5)14/h1-3H2,(H3,10,11,12,13,14,15).
What are the key properties of 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione?
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 228.64 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).