(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate

C19H18N7O6- — CID 137061590

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 137061590) has the molecular formula C19H18N7O6- and a molecular weight of 440.40 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate
• PubChem CID: 137061590
• Molecular Formula: C19H18N7O6-
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.13
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate
• SMILES: Nc1nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1
• InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-M
• XLogP: -3.30
• TPSA: 220.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 137061590) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate is Nc1nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate?

The InChIKey is OVBPIULPVIDEAO-LBPRGKRZSA-M. The full InChI is InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 440.40 g/mol, XLogP of -3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 137061590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).