(2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid

C31H32N12O13 — CID 91866109

About (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid

(2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid (PubChem CID 91866109) has the molecular formula C31H32N12O13 and a molecular weight of 780.67 g/mol. Its IUPAC name is (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid
• PubChem CID: 91866109
• Molecular Formula: C31H32N12O13
• Molecular Weight: 780.67 g/mol
• Exact Mass: 780.22
• IUPAC Name: (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCCCNc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C31H32N12O13/c32-31-39-26-25(28(46)40-31)36-17(14-35-26)13-34-16-6-4-15(5-7-16)27(45)38-20(30(49)50)8-9-23(44)37-19(29(47)48)3-1-2-10-33-24-21(42(53)54)11-18(41(51)52)12-22(24)43(55)56/h4-7,11-12,14,19-20,33-34H,1-3,8-10,13H2,(H,37,44)(H,38,45)(H,47,48)(H,49,50)(H3,32,35,39,40,46)/t19-,20-/m1/s1
• InChIKey: XZHYJEKRZHQNPZ-WOJBJXKFSA-N
• XLogP: 1.45
• TPSA: 383.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.67
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid?

The IUPAC name of (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid (CID 91866109) is (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid.

What is the SMILES notation for (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid?

The canonical SMILES for (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCCCNc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid?

The InChIKey is XZHYJEKRZHQNPZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H32N12O13/c32-31-39-26-25(28(46)40-31)36-17(14-35-26)13-34-16-6-4-15(5-7-16)27(45)38-20(30(49)50)8-9-23(44)37-19(29(47)48)3-1-2-10-33-24-21(42(53)54)11-18(41(51)52)12-22(24)43(55)56/h4-7,11-12,14,19-20,33-34H,1-3,8-10,13H2,(H,37,44)(H,38,45)(H,47,48)(H,49,50)(H3,32,35,39,40,46)/t19-,20-/m1/s1.

What are the key properties of (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid?

(2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid has a molecular weight of 780.67 g/mol, XLogP of 1.45, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-(2,4,6-trinitroanilino)hexanoic acid is sourced from PubChem (CID 91866109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).