About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid (PubChem CID 135565414) has the molecular formula C19H18N8O7
and a molecular weight of 470.40 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid |
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| PubChem CID | 135565414 |
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| Molecular Formula | C19H18N8O7 |
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| Molecular Weight | 470.40 g/mol |
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| Exact Mass | 470.13 |
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| IUPAC Name | (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid |
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| SMILES | Nc1nc2ncc(CNc3ccc(C(=O)N(N=O)[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 |
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| InChI | InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/t12-/m0/s1 |
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| InChIKey | QPQDSWYBXPBZPJ-LBPRGKRZSA-N |
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| XLogP | 0.35 |
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| TPSA | 233.92 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.40 |
| LogP ≤ 5 | 0.35 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid (CID 135565414) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N(N=O)[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?
The InChIKey is QPQDSWYBXPBZPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid has a molecular weight of 470.40 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid is sourced from PubChem (CID 135565414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).