sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate

C20H20N7NaO8 — CID 175734277

About sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate

sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate (PubChem CID 175734277) has the molecular formula C20H20N7NaO8 and a molecular weight of 509.41 g/mol. Its IUPAC name is sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate.

Molecular Properties

• Compound Name: sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
• PubChem CID: 175734277
• Molecular Formula: C20H20N7NaO8
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.13
• IUPAC Name: sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C[O-].[Na+]
• InChI: InChI=1S/C19H19N7O6.CH2O2.Na/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;2-1-3;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1H,(H,2,3);/q;;+1/p-1/t12-;;/m0../s1
• InChIKey: OAZUQLPRXWUZRC-LTCKWSDVSA-M
• XLogP: -4.67
• TPSA: 253.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate?

The IUPAC name of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate (CID 175734277) is sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate.

What is the SMILES notation for sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate?

The canonical SMILES for sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C[O-].[Na+].

What is the InChIKey of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate?

The InChIKey is OAZUQLPRXWUZRC-LTCKWSDVSA-M. The full InChI is InChI=1S/C19H19N7O6.CH2O2.Na/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;2-1-3;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1H,(H,2,3);/q;;+1/p-1/t12-;;/m0../s1.

What are the key properties of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate?

sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate has a molecular weight of 509.41 g/mol, XLogP of -4.67, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate is sourced from PubChem (CID 175734277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).