8-chloro-1-propyl-3,7-dihydropurine-2,6-dione

C8H9ClN4O2 — CID 86811838

IUPAC8-chloro-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(Cl)[nH]c2c1=O
InChIInChI=1S/C8H9ClN4O2/c1-2-3-13-6(14)4-5(12-8(13)15)11-7(9)10-4/h2-3H2,1H3,(H,10,11)(H,12,15)
InChIKeyMEEVIJXNQPRSFR-UHFFFAOYSA-N
MW228.64 g/mol
LogP0.48
Rot. Bonds2

About 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione

8-chloro-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 86811838) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID86811838
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name8-chloro-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(Cl)[nH]c2c1=O
InChIInChI=1S/C8H9ClN4O2/c1-2-3-13-6(14)4-5(12-8(13)15)11-7(9)10-4/h2-3H2,1H3,(H,10,11)(H,12,15)
InChIKeyMEEVIJXNQPRSFR-UHFFFAOYSA-N
XLogP0.48
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione (CID 86811838) is 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(Cl)[nH]c2c1=O.
What is the InChIKey of 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is MEEVIJXNQPRSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2/c1-2-3-13-6(14)4-5(12-8(13)15)11-7(9)10-4/h2-3H2,1H3,(H,10,11)(H,12,15).
What are the key properties of 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione?
8-chloro-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 228.64 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 86811838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).