2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid

C49H44N12O19S3 — CID 137048279

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid (PubChem CID 137048279) has the molecular formula C49H44N12O19S3 and a molecular weight of 1201.16 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid
• PubChem CID: 137048279
• Molecular Formula: C49H44N12O19S3
• Molecular Weight: 1201.16 g/mol
• Exact Mass: 1200.20
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCn4c(O)cc(SCC(NC(=O)CCC(NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)c4O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C49H44N12O19S3/c50-28-9-7-25-35(26-8-10-29(51)40(83(77,78)79)38(26)80-37(25)39(28)82(74,75)76)24-6-3-21(15-27(24)46(68)69)42(64)53-13-14-61-34(63)16-32(45(61)67)81-19-31(48(72)73)57-33(62)12-11-30(47(70)71)58-43(65)20-1-4-22(5-2-20)54-17-23-18-55-41-36(56-23)44(66)60-49(52)59-41/h1-10,15-16,18,30-31,50,54,63,67H,11-14,17,19,51H2,(H,53,64)(H,57,62)(H,58,65)(H,68,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H3,52,55,59,60,66)/b50-28+
• InChIKey: YKKAXGGRORWOOS-JKFXLZRDSA-N
• XLogP: 1.65
• TPSA: 525.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.16
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid (CID 137048279) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCn4c(O)cc(SCC(NC(=O)CCC(NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)c4O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid?

The InChIKey is YKKAXGGRORWOOS-JKFXLZRDSA-N. The full InChI is InChI=1S/C49H44N12O19S3/c50-28-9-7-25-35(26-8-10-29(51)40(83(77,78)79)38(26)80-37(25)39(28)82(74,75)76)24-6-3-21(15-27(24)46(68)69)42(64)53-13-14-61-34(63)16-32(45(61)67)81-19-31(48(72)73)57-33(62)12-11-30(47(70)71)58-43(65)20-1-4-22(5-2-20)54-17-23-18-55-41-36(56-23)44(66)60-49(52)59-41/h1-10,15-16,18,30-31,50,54,63,67H,11-14,17,19,51H2,(H,53,64)(H,57,62)(H,58,65)(H,68,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H3,52,55,59,60,66)/b50-28+.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 1201.16 g/mol, XLogP of 1.65, 22 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 137048279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).