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

C15H29Cl2N5O2 — CID 135998853

IUPAC2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCCCCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C15H27N5O2.2ClH/c1-2-3-4-5-6-7-8-22-10-11-9-17-13-12(18-11)14(21)20-15(16)19-13;;/h11,18H,2-10H2,1H3,(H4,16,17,19,20,21);2*1H
InChIKeyGAFDCISQGXVOPE-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.78
Rot. Bonds9

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

2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (PubChem CID 135998853) has the molecular formula C15H29Cl2N5O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
PubChem CID135998853
Molecular FormulaC15H29Cl2N5O2
Molecular Weight382.34 g/mol
Exact Mass381.17
IUPAC Name2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILESCCCCCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIInChI=1S/C15H27N5O2.2ClH/c1-2-3-4-5-6-7-8-22-10-11-9-17-13-12(18-11)14(21)20-15(16)19-13;;/h11,18H,2-10H2,1H3,(H4,16,17,19,20,21);2*1H
InChIKeyGAFDCISQGXVOPE-UHFFFAOYSA-N
XLogP2.78
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.78
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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Related Compounds

2-amino-6-[(2-methylpropan-2-yl)oxymethyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998859
2-amino-6-(propoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998861
2-amino-6-(butoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998862
2-amino-6-(methoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998863
2-amino-6-(propan-2-yloxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998866
2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998867
2-amino-6-(2-methoxyethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998855
2-amino-6-(pentoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998857
2-amino-6-(2-methylpropoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
CID 135998864
2-Amino-6-decyloxymethyl-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 136035300
2-amino-6-(ethoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 135546359
2-amino-6-(2-methylpropoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 135998865

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The IUPAC name of 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride (CID 135998853) is 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride.
What is the SMILES notation for 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The canonical SMILES for 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is CCCCCCCCOCC1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.
What is the InChIKey of 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
The InChIKey is GAFDCISQGXVOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2.2ClH/c1-2-3-4-5-6-7-8-22-10-11-9-17-13-12(18-11)14(21)20-15(16)19-13;;/h11,18H,2-10H2,1H3,(H4,16,17,19,20,21);2*1H.
What are the key properties of 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride?
2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride has a molecular weight of 382.34 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(octoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride is sourced from PubChem (CID 135998853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).