About 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 174310120) has the molecular formula C11H19N5O5
and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one.
Molecular Properties
| Compound Name | 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one |
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| PubChem CID | 174310120 |
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| Molecular Formula | C11H19N5O5 |
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| Molecular Weight | 301.30 g/mol |
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| Exact Mass | 301.14 |
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| IUPAC Name | 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one |
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| SMILES | C=Nc1c(N(C)[C@@H](CO)OC(CO)CO)nc(N)[nH]c1=O |
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| InChI | InChI=1S/C11H19N5O5/c1-13-8-9(14-11(12)15-10(8)20)16(2)7(5-19)21-6(3-17)4-18/h6-7,17-19H,1,3-5H2,2H3,(H3,12,14,15,20)/t7-/m1/s1 |
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| InChIKey | WJEAFRUPMFYKNN-SSDOTTSWSA-N |
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| XLogP | -2.19 |
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| TPSA | 157.29 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 21 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 301.30 |
| LogP ≤ 5 | -2.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one (CID 174310120) is 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one is C=Nc1c(N(C)[C@@H](CO)OC(CO)CO)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is WJEAFRUPMFYKNN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H19N5O5/c1-13-8-9(14-11(12)15-10(8)20)16(2)7(5-19)21-6(3-17)4-18/h6-7,17-19H,1,3-5H2,2H3,(H3,12,14,15,20)/t7-/m1/s1.
What are the key properties of 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 301.30 g/mol, XLogP of -2.19, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 174310120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).