gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C47H58GaN13O13S — CID 159132145

About gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 159132145) has the molecular formula C47H58GaN13O13S and a molecular weight of 1114.85 g/mol. Its IUPAC name is gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 159132145
• Molecular Formula: C47H58GaN13O13S
• Molecular Weight: 1114.85 g/mol
• Exact Mass: 1113.33
• IUPAC Name: gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=S)Nc4ccc(CCC(C(=O)O)N5CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC5)cc4)C(=O)O)cc3)nc2c(=O)[nH]1.[Ga+3]
• InChI: InChI=1S/C47H61N13O13S.Ga/c48-47-55-42-41(44(69)56-47)53-33(25-51-42)24-50-31-10-6-30(7-11-31)43(68)54-34(45(70)71)12-14-36(61)49-15-1-2-37(74)52-32-8-3-29(4-9-32)5-13-35(46(72)73)60-22-20-58(27-39(64)65)18-16-57(26-38(62)63)17-19-59(21-23-60)28-40(66)67;/h3-4,6-11,25,34-35,50H,1-2,5,12-24,26-28H2,(H,49,61)(H,52,74)(H,54,68)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H3,48,51,55,56,69);/q;+3/p-3/t34-,35?;/m0./s1
• InChIKey: KHAMHGOLYPYJDT-YDOMLMHESA-K
• XLogP: -4.32
• TPSA: 387.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.85
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 159132145) is gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=S)Nc4ccc(CCC(C(=O)O)N5CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC5)cc4)C(=O)O)cc3)nc2c(=O)[nH]1.[Ga+3].

What is the InChIKey of gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is KHAMHGOLYPYJDT-YDOMLMHESA-K. The full InChI is InChI=1S/C47H61N13O13S.Ga/c48-47-55-42-41(44(69)56-47)53-33(25-51-42)24-50-31-10-6-30(7-11-31)43(68)54-34(45(70)71)12-14-36(61)49-15-1-2-37(74)52-32-8-3-29(4-9-32)5-13-35(46(72)73)60-22-20-58(27-39(64)65)18-16-57(26-38(62)63)17-19-59(21-23-60)28-40(66)67;/h3-4,6-11,25,34-35,50H,1-2,5,12-24,26-28H2,(H,49,61)(H,52,74)(H,54,68)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H3,48,51,55,56,69);/q;+3/p-3/t34-,35?;/m0./s1.

What are the key properties of gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1114.85 g/mol, XLogP of -4.32, 25 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 159132145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).