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

C12H23Cl2N5O2 — CID 135998857

IUPAC2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C12H21N5O2.2ClH/c1-2-3-4-5-19-7-8-6-14-10-9(15-8)11(18)17-12(13)16-10;;/h8,15H,2-7H2,1H3,(H4,13,14,16,17,18);2*1H
InChIKeyBBTIPUTVBBVVIK-UHFFFAOYSA-N
MW340.26 g/mol
LogP1.61
Rot. Bonds6

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

2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (PubChem CID 135998857) has the molecular formula C12H23Cl2N5O2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
PubChem CID135998857
Molecular FormulaC12H23Cl2N5O2
Molecular Weight340.26 g/mol
Exact Mass339.12
IUPAC Name2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C12H21N5O2.2ClH/c1-2-3-4-5-19-7-8-6-14-10-9(15-8)11(18)17-12(13)16-10;;/h8,15H,2-7H2,1H3,(H4,13,14,16,17,18);2*1H
InChIKeyBBTIPUTVBBVVIK-UHFFFAOYSA-N
XLogP1.61
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.61
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-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The IUPAC name of 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (CID 135998857) is 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.
What is the SMILES notation for 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The canonical SMILES for 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is CCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.
What is the InChIKey of 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The InChIKey is BBTIPUTVBBVVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2.2ClH/c1-2-3-4-5-19-7-8-6-14-10-9(15-8)11(18)17-12(13)16-10;;/h8,15H,2-7H2,1H3,(H4,13,14,16,17,18);2*1H.
What are the key properties of 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride has a molecular weight of 340.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is sourced from PubChem (CID 135998857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).