4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione

C8H9N5O2 — CID 161029738

IUPAC4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione
SMILESO=C1NC(=O)C2C(=NC3=NCCCN32)N1
InChIInChI=1S/C8H9N5O2/c14-6-4-5(11-8(15)12-6)10-7-9-2-1-3-13(4)7/h4H,1-3H2,(H2,9,10,11,12,14,15)
InChIKeyTZLHCSSUDXQCKP-UHFFFAOYSA-N
MW207.19 g/mol
LogP-1.33
Rot. Bonds

About 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione

4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 161029738) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID161029738
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione
SMILESO=C1NC(=O)C2C(=NC3=NCCCN32)N1
InChIInChI=1S/C8H9N5O2/c14-6-4-5(11-8(15)12-6)10-7-9-2-1-3-13(4)7/h4H,1-3H2,(H2,9,10,11,12,14,15)
InChIKeyTZLHCSSUDXQCKP-UHFFFAOYSA-N
XLogP-1.33
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione (CID 161029738) is 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione is O=C1NC(=O)C2C(=NC3=NCCCN32)N1.
What is the InChIKey of 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is TZLHCSSUDXQCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c14-6-4-5(11-8(15)12-6)10-7-9-2-1-3-13(4)7/h4H,1-3H2,(H2,9,10,11,12,14,15).
What are the key properties of 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione?
4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 207.19 g/mol, XLogP of -1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 161029738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).