1-ethynyl-5H-pteridine

C8H6N4 — CID 173155820

IUPAC1-ethynyl-5H-pteridine
SMILESC#CN1C=NC=C2NC=CN=C21
InChIInChI=1S/C8H6N4/c1-2-12-6-9-5-7-8(12)11-4-3-10-7/h1,3-6,10H
InChIKeyHSPWESGQQPVYRL-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.24
Rot. Bonds

About 1-ethynyl-5H-pteridine

1-ethynyl-5H-pteridine (PubChem CID 173155820) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 1-ethynyl-5H-pteridine.

Molecular Properties

Compound Name1-ethynyl-5H-pteridine
PubChem CID173155820
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name1-ethynyl-5H-pteridine
SMILESC#CN1C=NC=C2NC=CN=C21
InChIInChI=1S/C8H6N4/c1-2-12-6-9-5-7-8(12)11-4-3-10-7/h1,3-6,10H
InChIKeyHSPWESGQQPVYRL-UHFFFAOYSA-N
XLogP0.24
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-5H-pteridine?
The IUPAC name of 1-ethynyl-5H-pteridine (CID 173155820) is 1-ethynyl-5H-pteridine.
What is the SMILES notation for 1-ethynyl-5H-pteridine?
The canonical SMILES for 1-ethynyl-5H-pteridine is C#CN1C=NC=C2NC=CN=C21.
What is the InChIKey of 1-ethynyl-5H-pteridine?
The InChIKey is HSPWESGQQPVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-12-6-9-5-7-8(12)11-4-3-10-7/h1,3-6,10H.
What are the key properties of 1-ethynyl-5H-pteridine?
1-ethynyl-5H-pteridine has a molecular weight of 158.16 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-5H-pteridine is sourced from PubChem (CID 173155820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).