2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid

C13H22N3O9PS — CID 167036384

IUPAC2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid
SMILESCOC(COP(=O)(O)NC(C)C(=O)O)C(O)C(C)(O)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C13H22N3O9PS/c1-7(11(19)20)15-26(22,23)25-6-8(24-3)10(18)13(2,21)16-5-4-9(17)14-12(16)27/h4-5,7-8,10,18,21H,6H2,1-3H3,(H,19,20)(H,14,17,27)(H2,15,22,23)
InChIKeyWYSGUKUUGBKVMF-UHFFFAOYSA-N
MW427.37 g/mol
LogP-0.87
Rot. Bonds10

About 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid

2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 167036384) has the molecular formula C13H22N3O9PS and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid
PubChem CID167036384
Molecular FormulaC13H22N3O9PS
Molecular Weight427.37 g/mol
Exact Mass427.08
IUPAC Name2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid
SMILESCOC(COP(=O)(O)NC(C)C(=O)O)C(O)C(C)(O)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C13H22N3O9PS/c1-7(11(19)20)15-26(22,23)25-6-8(24-3)10(18)13(2,21)16-5-4-9(17)14-12(16)27/h4-5,7-8,10,18,21H,6H2,1-3H3,(H,19,20)(H,14,17,27)(H2,15,22,23)
InChIKeyWYSGUKUUGBKVMF-UHFFFAOYSA-N
XLogP-0.87
TPSA183.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate
CID 167036374
1-[(2S,3R,4R)-2,3,5-trihydroxy-4-methoxypentan-2-yl]pyrimidine-2,4-dione
CID 70640618
(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 144807281
4-amino-1-methylpyrimidin-2-one;2-[[hydroxy(2-methoxybutoxy)phosphoryl]amino]propanoic acid
CID 143708484
(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 87400870
(2R)-2-[[ethoxy(hydroxy)phosphoryl]amino]propanoic acid;tungsten
CID 170514941
S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 136598035
1-[(2R,3R)-3-fluoro-4,6-dihydroxy-5-methoxy-3-methylhexan-2-yl]pyrimidine-2,4-dione
CID 126692786
cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate
CID 163633578
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 126512705
(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile
CID 70914999
propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828719

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid (CID 167036384) is 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid is COC(COP(=O)(O)NC(C)C(=O)O)C(O)C(C)(O)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid?
The InChIKey is WYSGUKUUGBKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O9PS/c1-7(11(19)20)15-26(22,23)25-6-8(24-3)10(18)13(2,21)16-5-4-9(17)14-12(16)27/h4-5,7-8,10,18,21H,6H2,1-3H3,(H,19,20)(H,14,17,27)(H2,15,22,23).
What are the key properties of 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid?
2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 427.37 g/mol, XLogP of -0.87, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 167036384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).