2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride

C11H21Cl2N5O2 — CID 135998862

IUPAC2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C11H19N5O2.2ClH/c1-2-3-4-18-6-7-5-13-9-8(14-7)10(17)16-11(12)15-9;;/h7,14H,2-6H2,1H3,(H4,12,13,15,16,17);2*1H
InChIKeyNPYMIAZVPQOMOB-UHFFFAOYSA-N
MW326.23 g/mol
LogP1.22
Rot. Bonds5

About 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride

2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (PubChem CID 135998862) has the molecular formula C11H21Cl2N5O2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
PubChem CID135998862
Molecular FormulaC11H21Cl2N5O2
Molecular Weight326.23 g/mol
Exact Mass325.11
IUPAC Name2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C11H19N5O2.2ClH/c1-2-3-4-18-6-7-5-13-9-8(14-7)10(17)16-11(12)15-9;;/h7,14H,2-6H2,1H3,(H4,12,13,15,16,17);2*1H
InChIKeyNPYMIAZVPQOMOB-UHFFFAOYSA-N
XLogP1.22
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The IUPAC name of 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (CID 135998862) is 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.
What is the SMILES notation for 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The canonical SMILES for 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is CCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.
What is the InChIKey of 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The InChIKey is NPYMIAZVPQOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2.2ClH/c1-2-3-4-18-6-7-5-13-9-8(14-7)10(17)16-11(12)15-9;;/h7,14H,2-6H2,1H3,(H4,12,13,15,16,17);2*1H.
What are the key properties of 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride has a molecular weight of 326.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is sourced from PubChem (CID 135998862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).