sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate

C18H17N8NaO5 — CID 138400864

About sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate

sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate (PubChem CID 138400864) has the molecular formula C18H17N8NaO5 and a molecular weight of 448.38 g/mol. Its IUPAC name is sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
• PubChem CID: 138400864
• Molecular Formula: C18H17N8NaO5
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.12
• IUPAC Name: sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
• SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CC(=O)[O-])C(=O)O)cc3)cnc2n1.[Na+]
• InChI: InChI=1S/C18H18N8O5.Na/c19-14-13-15(26-18(20)25-14)22-7-10(23-13)6-21-9-3-1-8(2-4-9)16(29)24-11(17(30)31)5-12(27)28;/h1-4,7,11,21H,5-6H2,(H,24,29)(H,27,28)(H,30,31)(H4,19,20,22,25,26);/q;+1/p-1
• InChIKey: QFJUEGDNXSCKBV-UHFFFAOYSA-M
• XLogP: -4.48
• TPSA: 222.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate?

The IUPAC name of sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate (CID 138400864) is sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate.

What is the SMILES notation for sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate?

The canonical SMILES for sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CC(=O)[O-])C(=O)O)cc3)cnc2n1.[Na+].

What is the InChIKey of sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate?

The InChIKey is QFJUEGDNXSCKBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N8O5.Na/c19-14-13-15(26-18(20)25-14)22-7-10(23-13)6-21-9-3-1-8(2-4-9)16(29)24-11(17(30)31)5-12(27)28;/h1-4,7,11,21H,5-6H2,(H,24,29)(H,27,28)(H,30,31)(H4,19,20,22,25,26);/q;+1/p-1.

What are the key properties of sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate?

sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate has a molecular weight of 448.38 g/mol, XLogP of -4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 138400864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).