4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C43H40N10O10S — CID 143390343

About 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid

4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143390343) has the molecular formula C43H40N10O10S and a molecular weight of 888.92 g/mol. Its IUPAC name is 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid
• PubChem CID: 143390343
• Molecular Formula: C43H40N10O10S
• Molecular Weight: 888.92 g/mol
• Exact Mass: 888.26
• IUPAC Name: 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid
• SMILES: CC1(NC(=S)NCCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C=CC(C(=O)O)=C(c2c3ccc(=O)cc-3oc3cc(O)ccc23)C1
• InChI: InChI=1S/C43H40N10O10S/c1-43(13-12-26(39(59)60)29(18-43)34-27-8-6-24(54)16-31(27)63-32-17-25(55)7-9-28(32)34)53-42(64)46-15-14-45-33(56)11-10-30(40(61)62)50-37(57)21-2-4-22(5-3-21)47-19-23-20-48-36-35(49-23)38(58)52-41(44)51-36/h2-9,12-13,16-17,20,30,47,54H,10-11,14-15,18-19H2,1H3,(H,45,56)(H,50,57)(H,59,60)(H,61,62)(H2,46,53,64)(H3,44,48,51,52,58)
• InChIKey: ZAZQAPKEJLBBGT-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 316.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

The IUPAC name of 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 143390343) is 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

The canonical SMILES for 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1(NC(=S)NCCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C=CC(C(=O)O)=C(c2c3ccc(=O)cc-3oc3cc(O)ccc23)C1.

What is the InChIKey of 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

The InChIKey is ZAZQAPKEJLBBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N10O10S/c1-43(13-12-26(39(59)60)29(18-43)34-27-8-6-24(54)16-31(27)63-32-17-25(55)7-9-28(32)34)53-42(64)46-15-14-45-33(56)11-10-30(40(61)62)50-37(57)21-2-4-22(5-3-21)47-19-23-20-48-36-35(49-23)38(58)52-41(44)51-36/h2-9,12-13,16-17,20,30,47,54H,10-11,14-15,18-19H2,1H3,(H,45,56)(H,50,57)(H,59,60)(H,61,62)(H2,46,53,64)(H3,44,48,51,52,58).

What are the key properties of 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 888.92 g/mol, XLogP of 2.62, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143390343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).