[(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid

C11H16N3O5P — CID 513845

IUPAC[(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
SMILESCc1cn([C@H]2C=C[C@@H](P(=O)(O)O)O[C@H]2C)c(=O)nc1N
InChIInChI=1S/C11H16N3O5P/c1-6-5-14(11(15)13-10(6)12)8-3-4-9(19-7(8)2)20(16,17)18/h3-5,7-9H,1-2H3,(H2,12,13,15)(H2,16,17,18)/t7-,8-,9+/m0/s1
InChIKeyOMGYHUJGENQCOM-XHNCKOQMSA-N
MW301.24 g/mol
LogP0.15
Rot. Bonds2

About [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid

[(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid (PubChem CID 513845) has the molecular formula C11H16N3O5P and a molecular weight of 301.24 g/mol. Its IUPAC name is [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
PubChem CID513845
Molecular FormulaC11H16N3O5P
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Name[(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
SMILESCc1cn([C@H]2C=C[C@@H](P(=O)(O)O)O[C@H]2C)c(=O)nc1N
InChIInChI=1S/C11H16N3O5P/c1-6-5-14(11(15)13-10(6)12)8-3-4-9(19-7(8)2)20(16,17)18/h3-5,7-9H,1-2H3,(H2,12,13,15)(H2,16,17,18)/t7-,8-,9+/m0/s1
InChIKeyOMGYHUJGENQCOM-XHNCKOQMSA-N
XLogP0.15
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 59795749
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
[[4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158607566
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462
[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
CID 22211352
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid?
The IUPAC name of [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid (CID 513845) is [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid.
What is the SMILES notation for [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid?
The canonical SMILES for [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid is Cc1cn([C@H]2C=C[C@@H](P(=O)(O)O)O[C@H]2C)c(=O)nc1N.
What is the InChIKey of [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid?
The InChIKey is OMGYHUJGENQCOM-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H16N3O5P/c1-6-5-14(11(15)13-10(6)12)8-3-4-9(19-7(8)2)20(16,17)18/h3-5,7-9H,1-2H3,(H2,12,13,15)(H2,16,17,18)/t7-,8-,9+/m0/s1.
What are the key properties of [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid?
[(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid has a molecular weight of 301.24 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyl-3,6-dihydro-2H-pyran-6-yl]phosphonic acid is sourced from PubChem (CID 513845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).