(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid

C19H21N7O7 — CID 137203325

About (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid (PubChem CID 137203325) has the molecular formula C19H21N7O7 and a molecular weight of 459.42 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid
• PubChem CID: 137203325
• Molecular Formula: C19H21N7O7
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.15
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)OO)C(=O)O)cc1)CN2
• InChI: InChI=1S/C19H21N7O7/c20-19-25-15-14(17(29)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(28)24-12(18(30)31)5-6-13(27)33-32/h1-4,12,21,32H,5-8H2,(H,24,28)(H,30,31)(H4,20,22,25,26,29)/t12-/m0/s1
• InChIKey: LQNHRGNOWBLWRO-LBPRGKRZSA-N
• XLogP: -0.06
• TPSA: 221.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid (CID 137203325) is (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid is Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)OO)C(=O)O)cc1)CN2.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid?

The InChIKey is LQNHRGNOWBLWRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N7O7/c20-19-25-15-14(17(29)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(28)24-12(18(30)31)5-6-13(27)33-32/h1-4,12,21,32H,5-8H2,(H,24,28)(H,30,31)(H4,20,22,25,26,29)/t12-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid has a molecular weight of 459.42 g/mol, XLogP of -0.06, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid is sourced from PubChem (CID 137203325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).