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

C9H17Cl2N5O2 — CID 135998867

IUPAC2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C9H15N5O2.2ClH/c1-2-16-4-5-3-11-7-6(12-5)8(15)14-9(10)13-7;;/h5,12H,2-4H2,1H3,(H4,10,11,13,14,15);2*1H
InChIKeyJBHSOXPKTOPONB-UHFFFAOYSA-N
MW298.17 g/mol
LogP0.44
Rot. Bonds3

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

2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (PubChem CID 135998867) has the molecular formula C9H17Cl2N5O2 and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
PubChem CID135998867
Molecular FormulaC9H17Cl2N5O2
Molecular Weight298.17 g/mol
Exact Mass297.08
IUPAC Name2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C9H15N5O2.2ClH/c1-2-16-4-5-3-11-7-6(12-5)8(15)14-9(10)13-7;;/h5,12H,2-4H2,1H3,(H4,10,11,13,14,15);2*1H
InChIKeyJBHSOXPKTOPONB-UHFFFAOYSA-N
XLogP0.44
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The IUPAC name of 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (CID 135998867) is 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.
What is the SMILES notation for 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The canonical SMILES for 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is CCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.
What is the InChIKey of 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The InChIKey is JBHSOXPKTOPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2.2ClH/c1-2-16-4-5-3-11-7-6(12-5)8(15)14-9(10)13-7;;/h5,12H,2-4H2,1H3,(H4,10,11,13,14,15);2*1H.
What are the key properties of 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride has a molecular weight of 298.17 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is sourced from PubChem (CID 135998867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).