[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C12H19N2O14P3S — CID 126723576

IUPAC[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESC=C(C)[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H19N2O14P3S/c1-6(2)12(18)9(16)7(26-10(12)14-4-3-8(15)13-11(14)17)5-25-31(24,32)28-30(22,23)27-29(19,20)21/h3-4,7,9-10,16,18H,1,5H2,2H3,(H,22,23)(H,24,32)(H,13,15,17)(H2,19,20,21)/t7-,9-,10?,12-,31?/m1/s1
InChIKeyCSUHGNKRFIGPEN-YZTJWINZSA-N
MW540.27 g/mol
LogP-1.44
Rot. Bonds9

About [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 126723576) has the molecular formula C12H19N2O14P3S and a molecular weight of 540.27 g/mol. Its IUPAC name is [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID126723576
Molecular FormulaC12H19N2O14P3S
Molecular Weight540.27 g/mol
Exact Mass539.98
IUPAC Name[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESC=C(C)[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H19N2O14P3S/c1-6(2)12(18)9(16)7(26-10(12)14-4-3-8(15)13-11(14)17)5-25-31(24,32)28-30(22,23)27-29(19,20)21/h3-4,7,9-10,16,18H,1,5H2,2H3,(H,22,23)(H,24,32)(H,13,15,17)(H2,19,20,21)/t7-,9-,10?,12-,31?/m1/s1
InChIKeyCSUHGNKRFIGPEN-YZTJWINZSA-N
XLogP-1.44
TPSA247.30 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155931450
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123143018
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 137453953
[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118612374
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702569
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate
CID 89095830
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123502933
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159870977
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 126723576) is [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is C=C(C)[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is CSUHGNKRFIGPEN-YZTJWINZSA-N. The full InChI is InChI=1S/C12H19N2O14P3S/c1-6(2)12(18)9(16)7(26-10(12)14-4-3-8(15)13-11(14)17)5-25-31(24,32)28-30(22,23)27-29(19,20)21/h3-4,7,9-10,16,18H,1,5H2,2H3,(H,22,23)(H,24,32)(H,13,15,17)(H2,19,20,21)/t7-,9-,10?,12-,31?/m1/s1.
What are the key properties of [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 540.27 g/mol, XLogP of -1.44, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 126723576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).