About N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide (PubChem CID 170132840) has the molecular formula C14H18IN9O4
and a molecular weight of 503.26 g/mol. Its IUPAC name is N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide.
Molecular Properties
| Compound Name | N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide |
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| PubChem CID | 170132840 |
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| Molecular Formula | C14H18IN9O4 |
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| Molecular Weight | 503.26 g/mol |
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| Exact Mass | 503.05 |
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| IUPAC Name | N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide |
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| SMILES | Nc1nc[nH]c(=O)c1NC(=O)CCN(I)CCC(=O)Nc1c(N)nc[nH]c1=O |
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| InChI | InChI=1S/C14H18IN9O4/c15-24(3-1-7(25)22-9-11(16)18-5-20-13(9)27)4-2-8(26)23-10-12(17)19-6-21-14(10)28/h5-6H,1-4H2,(H,22,25)(H,23,26)(H3,16,18,20,27)(H3,17,19,21,28) |
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| InChIKey | OUEVVZKTHCMUBS-UHFFFAOYSA-N |
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| XLogP | -0.97 |
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| TPSA | 204.98 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.26 |
| LogP ≤ 5 | -0.97 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide?
The IUPAC name of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide (CID 170132840) is N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide.
What is the SMILES notation for N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide?
The canonical SMILES for N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide is Nc1nc[nH]c(=O)c1NC(=O)CCN(I)CCC(=O)Nc1c(N)nc[nH]c1=O.
What is the InChIKey of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide?
The InChIKey is OUEVVZKTHCMUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN9O4/c15-24(3-1-7(25)22-9-11(16)18-5-20-13(9)27)4-2-8(26)23-10-12(17)19-6-21-14(10)28/h5-6H,1-4H2,(H,22,25)(H,23,26)(H3,16,18,20,27)(H3,17,19,21,28).
What are the key properties of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide?
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide has a molecular weight of 503.26 g/mol, XLogP of -0.97, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-[[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]-iodoamino]propanamide is sourced from PubChem (CID 170132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).