2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate

C19H28N7O16P3 — CID 175264865

About 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate

2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate (PubChem CID 175264865) has the molecular formula C19H28N7O16P3 and a molecular weight of 703.39 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate
• PubChem CID: 175264865
• Molecular Formula: C19H28N7O16P3
• Molecular Weight: 703.39 g/mol
• Exact Mass: 703.08
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate
• SMILES: Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C19H23N7O6.H5O10P3/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;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);(H,7,8)(H2,1,2,3)(H2,4,5,6)
• InChIKey: AMGMEBLPKZHWBD-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 382.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.39
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate (CID 175264865) is 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate is Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate?

The InChIKey is AMGMEBLPKZHWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O6.H5O10P3/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;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);(H,7,8)(H2,1,2,3)(H2,4,5,6).

What are the key properties of 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate?

2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate has a molecular weight of 703.39 g/mol, XLogP of -0.98, 13 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;diphosphono hydrogen phosphate is sourced from PubChem (CID 175264865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).