2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione

C5H7N5O2 — CID 57309538

IUPAC2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione
SMILESNC1=NC2NC(=O)NC2C(=O)N1
InChIInChI=1S/C5H7N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h1-2H,(H2,7,9,12)(H3,6,8,10,11)
InChIKeyYDVYNNZIKHRGPP-UHFFFAOYSA-N
MW169.14 g/mol
LogP-2.56
Rot. Bonds

About 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione

2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione (PubChem CID 57309538) has the molecular formula C5H7N5O2 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione
PubChem CID57309538
Molecular FormulaC5H7N5O2
Molecular Weight169.14 g/mol
Exact Mass169.06
IUPAC Name2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione
SMILESNC1=NC2NC(=O)NC2C(=O)N1
InChIInChI=1S/C5H7N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h1-2H,(H2,7,9,12)(H3,6,8,10,11)
InChIKeyYDVYNNZIKHRGPP-UHFFFAOYSA-N
XLogP-2.56
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione?
The IUPAC name of 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione (CID 57309538) is 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione is NC1=NC2NC(=O)NC2C(=O)N1.
What is the InChIKey of 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione?
The InChIKey is YDVYNNZIKHRGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h1-2H,(H2,7,9,12)(H3,6,8,10,11).
What are the key properties of 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione?
2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione has a molecular weight of 169.14 g/mol, XLogP of -2.56, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione is sourced from PubChem (CID 57309538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).