5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C43H37N9O10S — CID 159583991

About 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 159583991) has the molecular formula C43H37N9O10S and a molecular weight of 871.89 g/mol. Its IUPAC name is 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 159583991
• Molecular Formula: C43H37N9O10S
• Molecular Weight: 871.89 g/mol
• Exact Mass: 871.24
• IUPAC Name: 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C43H37N9O10S/c44-42-51-37-36(39(57)52-42)48-24(20-47-37)19-46-22-5-3-21(4-6-22)38(56)50-32(41(60)61)14-10-25(53)2-1-15-45-43(63)49-23-7-11-28(31(16-23)40(58)59)35-29-12-8-26(54)17-33(29)62-34-18-27(55)9-13-30(34)35/h3-9,11-13,16-18,20,32,46,54H,1-2,10,14-15,19H2,(H,50,56)(H,58,59)(H,60,61)(H2,45,49,63)(H3,44,47,51,52,57)/t32-/m0/s1
• InChIKey: XFSAORFHQQUNMP-YTTGMZPUSA-N
• XLogP: 4.49
• TPSA: 304.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.89
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	9
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 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 159583991) is 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is XFSAORFHQQUNMP-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H37N9O10S/c44-42-51-37-36(39(57)52-42)48-24(20-47-37)19-46-22-5-3-21(4-6-22)38(56)50-32(41(60)61)14-10-25(53)2-1-15-45-43(63)49-23-7-11-28(31(16-23)40(58)59)35-29-12-8-26(54)17-33(29)62-34-18-27(55)9-13-30(34)35/h3-9,11-13,16-18,20,32,46,54H,1-2,10,14-15,19H2,(H,50,56)(H,58,59)(H,60,61)(H2,45,49,63)(H3,44,47,51,52,57)/t32-/m0/s1.

What are the key properties of 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 871.89 g/mol, XLogP of 4.49, 16 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 159583991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).