2-amino-6-hex-1-ynyl-3H-pteridin-4-one

C12H13N5O — CID 135925131

IUPAC2-amino-6-hex-1-ynyl-3H-pteridin-4-one
SMILESCCCCC#Cc1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C12H13N5O/c1-2-3-4-5-6-8-7-14-10-9(15-8)11(18)17-12(13)16-10/h7H,2-4H2,1H3,(H3,13,14,16,17,18)
InChIKeyNJQVQHNQFKMPPQ-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.84
Rot. Bonds2

About 2-amino-6-hex-1-ynyl-3H-pteridin-4-one

2-amino-6-hex-1-ynyl-3H-pteridin-4-one (PubChem CID 135925131) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-amino-6-hex-1-ynyl-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-hex-1-ynyl-3H-pteridin-4-one
PubChem CID135925131
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-amino-6-hex-1-ynyl-3H-pteridin-4-one
SMILESCCCCC#Cc1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C12H13N5O/c1-2-3-4-5-6-8-7-14-10-9(15-8)11(18)17-12(13)16-10/h7H,2-4H2,1H3,(H3,13,14,16,17,18)
InChIKeyNJQVQHNQFKMPPQ-UHFFFAOYSA-N
XLogP0.84
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hex-1-ynyl-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-hex-1-ynyl-3H-pteridin-4-one (CID 135925131) is 2-amino-6-hex-1-ynyl-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-hex-1-ynyl-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-hex-1-ynyl-3H-pteridin-4-one is CCCCC#Cc1cnc2nc(N)[nH]c(=O)c2n1.
What is the InChIKey of 2-amino-6-hex-1-ynyl-3H-pteridin-4-one?
The InChIKey is NJQVQHNQFKMPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-3-4-5-6-8-7-14-10-9(15-8)11(18)17-12(13)16-10/h7H,2-4H2,1H3,(H3,13,14,16,17,18).
What are the key properties of 2-amino-6-hex-1-ynyl-3H-pteridin-4-one?
2-amino-6-hex-1-ynyl-3H-pteridin-4-one has a molecular weight of 243.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-hex-1-ynyl-3H-pteridin-4-one is sourced from PubChem (CID 135925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).