methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate

C17H29N2O8PS — CID 153342483

IUPACmethanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate
SMILESC=C(/C=C\C)OP(=O)(O)OCC1CCC(n2cc(C)c(=S)[nH]c2=O)O1.CO.CO
InChIInChI=1S/C15H21N2O6PS.2CH4O/c1-4-5-11(3)23-24(19,20)21-9-12-6-7-13(22-12)17-8-10(2)14(25)16-15(17)18;2*1-2/h4-5,8,12-13H,3,6-7,9H2,1-2H3,(H,19,20)(H,16,18,25);2*2H,1H3/b5-4-;;
InChIKeyUGTJAFKDVAYZLA-WNCVTPEDSA-N
MW452.47 g/mol
LogP2.33
Rot. Bonds7

About methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate

methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate (PubChem CID 153342483) has the molecular formula C17H29N2O8PS and a molecular weight of 452.47 g/mol. Its IUPAC name is methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate.

Molecular Properties

Compound Namemethanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate
PubChem CID153342483
Molecular FormulaC17H29N2O8PS
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Namemethanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate
SMILESC=C(/C=C\C)OP(=O)(O)OCC1CCC(n2cc(C)c(=S)[nH]c2=O)O1.CO.CO
InChIInChI=1S/C15H21N2O6PS.2CH4O/c1-4-5-11(3)23-24(19,20)21-9-12-6-7-13(22-12)17-8-10(2)14(25)16-15(17)18;2*1-2/h4-5,8,12-13H,3,6-7,9H2,1-2H3,(H,19,20)(H,16,18,25);2*2H,1H3/b5-4-;;
InChIKeyUGTJAFKDVAYZLA-WNCVTPEDSA-N
XLogP2.33
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 142624421
dihydroxyphosphanyl [hydroxy-[[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl] hydrogen phosphate
CID 174003642
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10371444
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854

Frequently Asked Questions

What is the IUPAC name of methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate?
The IUPAC name of methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate (CID 153342483) is methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate.
What is the SMILES notation for methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate?
The canonical SMILES for methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate is C=C(/C=C\C)OP(=O)(O)OCC1CCC(n2cc(C)c(=S)[nH]c2=O)O1.CO.CO.
What is the InChIKey of methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate?
The InChIKey is UGTJAFKDVAYZLA-WNCVTPEDSA-N. The full InChI is InChI=1S/C15H21N2O6PS.2CH4O/c1-4-5-11(3)23-24(19,20)21-9-12-6-7-13(22-12)17-8-10(2)14(25)16-15(17)18;2*1-2/h4-5,8,12-13H,3,6-7,9H2,1-2H3,(H,19,20)(H,16,18,25);2*2H,1H3/b5-4-;;.
What are the key properties of methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate?
methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate has a molecular weight of 452.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(3Z)-penta-1,3-dien-2-yl] hydrogen phosphate is sourced from PubChem (CID 153342483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).