(2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

C21H23N7O7 — CID 137181528

About (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

(2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid (PubChem CID 137181528) has the molecular formula C21H23N7O7 and a molecular weight of 485.46 g/mol. Its IUPAC name is (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
• PubChem CID: 137181528
• Molecular Formula: C21H23N7O7
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.17
• IUPAC Name: (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N1CC(=O)N(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC1CN2
• InChI: InChI=1S/C21H23N7O7/c22-21-25-17-16(19(33)26-21)28-9-14(29)27(8-12(28)7-23-17)11-3-1-10(2-4-11)18(32)24-13(20(34)35)5-6-15(30)31/h1-4,12-13H,5-9H2,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/t12?,13-/m0/s1
• InChIKey: LSIQPVPCSCXJGE-ABLWVSNPSA-N
• XLogP: -0.95
• TPSA: 211.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid (CID 137181528) is (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N1CC(=O)N(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC1CN2.

What is the InChIKey of (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?

The InChIKey is LSIQPVPCSCXJGE-ABLWVSNPSA-N. The full InChI is InChI=1S/C21H23N7O7/c22-21-25-17-16(19(33)26-21)28-9-14(29)27(8-12(28)7-23-17)11-3-1-10(2-4-11)18(32)24-13(20(34)35)5-6-15(30)31/h1-4,12-13H,5-9H2,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/t12?,13-/m0/s1.

What are the key properties of (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid has a molecular weight of 485.46 g/mol, XLogP of -0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137181528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).