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

C21H25N7O6 — CID 135718448

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

(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid (PubChem CID 135718448) has the molecular formula C21H25N7O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid
• PubChem CID: 135718448
• Molecular Formula: C21H25N7O6
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.19
• IUPAC Name: (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CCC1CN2
• InChI: InChI=1S/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13?,14-/m0/s1
• InChIKey: ZAOSWIFZTRBHJY-KZUDCZAMSA-N
• XLogP: -0.13
• TPSA: 193.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	-0.13
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-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid (CID 135718448) is (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CCC1CN2.

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

The InChIKey is ZAOSWIFZTRBHJY-KZUDCZAMSA-N. The full InChI is InChI=1S/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13?,14-/m0/s1.

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

(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid has a molecular weight of 471.47 g/mol, XLogP of -0.13, 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-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135718448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).