Purine

C5H4N4 — CID 1044

IUPAC7H-purine
SMILESC1=C2C(=NC=N1)N=CN2
InChIInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKeyKDCGOANMDULRCW-UHFFFAOYSA-N
MW120.11 g/mol
LogP-0.40
Rot. Bonds

About Purine

Purine (PubChem CID 1044) has the molecular formula C5H4N4 and a molecular weight of 120.11 g/mol. Its IUPAC name is 7H-purine.

Molecular Properties

Compound NamePurine
PubChem CID1044
Molecular FormulaC5H4N4
Molecular Weight120.11 g/mol
Exact Mass120.04
IUPAC Name7H-purine
SMILESC1=C2C(=NC=N1)N=CN2
InChIInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKeyKDCGOANMDULRCW-UHFFFAOYSA-N
XLogP-0.40
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity105

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Adenine
CID 190
2,6-Diaminopurine
CID 30976
2-Aminopurine
CID 9955
Isopentenyladenine
CID 92180
6-Hydroxyaminopurine
CID 21876
6-Dimethylaminopurine
CID 3134
N6-Methyladenine
CID 67955
2-Fluoroadenine
CID 12790
Adenine hydrochloride
CID 76219
N6-Hydroxy-9H-purine-2,6-diamine
CID 101513
2-Methyladenine
CID 15048
8-(Methylthio)purine
CID 95217

Frequently Asked Questions

What is the IUPAC name of Purine?
The IUPAC name of Purine (CID 1044) is 7H-purine.
What is the SMILES notation for Purine?
The canonical SMILES for Purine is C1=C2C(=NC=N1)N=CN2.
What is the InChIKey of Purine?
The InChIKey is KDCGOANMDULRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9).
What are the key properties of Purine?
Purine has a molecular weight of 120.11 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Purine is sourced from PubChem (CID 1044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).