(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid

C25H33N9O6 — CID 175276756

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid (PubChem CID 175276756) has the molecular formula C25H33N9O6 and a molecular weight of 555.60 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 175276756
• Molecular Formula: C25H33N9O6
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.26
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid
• SMILES: NCCCCCC(N)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C25H33N9O6/c26-11-3-1-2-4-18(27)34(13-15-12-29-21-20(30-15)23(38)33-25(28)32-21)16-7-5-14(6-8-16)22(37)31-17(24(39)40)9-10-19(35)36/h5-8,12,17-18H,1-4,9-11,13,26-27H2,(H,31,37)(H,35,36)(H,39,40)(H3,28,29,32,33,38)/t17-,18?/m0/s1
• InChIKey: GGCLTZCSLQMNMU-ZENAZSQFSA-N
• XLogP: 0.15
• TPSA: 256.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid (CID 175276756) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid is NCCCCCC(N)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid?

The InChIKey is GGCLTZCSLQMNMU-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H33N9O6/c26-11-3-1-2-4-18(27)34(13-15-12-29-21-20(30-15)23(38)33-25(28)32-21)16-7-5-14(6-8-16)22(37)31-17(24(39)40)9-10-19(35)36/h5-8,12,17-18H,1-4,9-11,13,26-27H2,(H,31,37)(H,35,36)(H,39,40)(H3,28,29,32,33,38)/t17-,18?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid has a molecular weight of 555.60 g/mol, XLogP of 0.15, 15 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-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 175276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).