sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate

C14H12N7NaO2 — CID 3649384

IUPACsodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2n1.[Na+]
InChIInChI=1S/C14H13N7O2.Na/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23;/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21);/q;+1/p-1
InChIKeyNDXULQWYAMJQGC-UHFFFAOYSA-M
MW333.29 g/mol
LogP-3.44
Rot. Bonds4

About sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate

sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate (PubChem CID 3649384) has the molecular formula C14H12N7NaO2 and a molecular weight of 333.29 g/mol. Its IUPAC name is sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate.

Molecular Properties

Compound Namesodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate
PubChem CID3649384
Molecular FormulaC14H12N7NaO2
Molecular Weight333.29 g/mol
Exact Mass333.10
IUPAC Namesodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2n1.[Na+]
InChIInChI=1S/C14H13N7O2.Na/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23;/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21);/q;+1/p-1
InChIKeyNDXULQWYAMJQGC-UHFFFAOYSA-M
XLogP-3.44
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-3.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate?
The IUPAC name of sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate (CID 3649384) is sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate.
What is the SMILES notation for sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate?
The canonical SMILES for sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate is Nc1nc(N)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2n1.[Na+].
What is the InChIKey of sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate?
The InChIKey is NDXULQWYAMJQGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N7O2.Na/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23;/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21);/q;+1/p-1.
What are the key properties of sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate?
sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate has a molecular weight of 333.29 g/mol, XLogP of -3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate is sourced from PubChem (CID 3649384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).