2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one

C8H13N6O+ — CID 135886615

IUPAC2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one
SMILESC=[N+]1c2c(nc(N)[nH]c2=O)NCC1CN
InChIInChI=1S/C8H12N6O/c1-14-4(2-9)3-11-6-5(14)7(15)13-8(10)12-6/h4H,1-3,9H2,(H3-,10,11,12,13,15)/p+1
InChIKeySBBRCICYNAOFFG-UHFFFAOYSA-O
MW209.23 g/mol
LogP-1.55
Rot. Bonds1

About 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one

2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one (PubChem CID 135886615) has the molecular formula C8H13N6O+ and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one.

Molecular Properties

Compound Name2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one
PubChem CID135886615
Molecular FormulaC8H13N6O+
Molecular Weight209.23 g/mol
Exact Mass209.11
IUPAC Name2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one
SMILESC=[N+]1c2c(nc(N)[nH]c2=O)NCC1CN
InChIInChI=1S/C8H12N6O/c1-14-4(2-9)3-11-6-5(14)7(15)13-8(10)12-6/h4H,1-3,9H2,(H3-,10,11,12,13,15)/p+1
InChIKeySBBRCICYNAOFFG-UHFFFAOYSA-O
XLogP-1.55
TPSA112.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one?
The IUPAC name of 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one (CID 135886615) is 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one.
What is the SMILES notation for 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one?
The canonical SMILES for 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one is C=[N+]1c2c(nc(N)[nH]c2=O)NCC1CN.
What is the InChIKey of 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one?
The InChIKey is SBBRCICYNAOFFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N6O/c1-14-4(2-9)3-11-6-5(14)7(15)13-8(10)12-6/h4H,1-3,9H2,(H3-,10,11,12,13,15)/p+1.
What are the key properties of 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one?
2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one has a molecular weight of 209.23 g/mol, XLogP of -1.55, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(aminomethyl)-5-methylidene-3,6,7,8-tetrahydropteridin-5-ium-4-one is sourced from PubChem (CID 135886615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).