About bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum
bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum (PubChem CID 137213822) has the molecular formula C38H38N14O12Pt
and a molecular weight of 1077.89 g/mol. Its IUPAC name is bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum.
Molecular Properties
| Compound Name | bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum |
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| PubChem CID | 137213822 |
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| Molecular Formula | C38H38N14O12Pt |
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| Molecular Weight | 1077.89 g/mol |
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| Exact Mass | 1077.24 |
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| IUPAC Name | bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum |
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| SMILES | Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.[Pt] |
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| InChI | InChI=1S/2C19H19N7O6.Pt/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;/h2*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/t2*12-;/m00./s1 |
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| InChIKey | OAJPQESFDOAUPS-NMFAMCKASA-N |
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| XLogP | -0.09 |
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| TPSA | 426.56 Ų |
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| H-Bond Donors | 12 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1077.89 |
| LogP ≤ 5 | -0.09 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 18 |
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Frequently Asked Questions
What is the IUPAC name of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
The IUPAC name of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum (CID 137213822) is bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum.
What is the SMILES notation for bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
The canonical SMILES for bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.[Pt].
What is the InChIKey of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
The InChIKey is OAJPQESFDOAUPS-NMFAMCKASA-N. The full InChI is InChI=1S/2C19H19N7O6.Pt/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;/h2*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/t2*12-;/m00./s1.
What are the key properties of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum has a molecular weight of 1077.89 g/mol, XLogP of -0.09, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum is sourced from PubChem (CID 137213822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).