[4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate

C19H29FN2O16P2S — CID 167120762

IUPAC[4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate
SMILESCC[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H29FN2O16P2S/c1-2-18(20)14(28)8(35-16(18)22-4-3-9(25)21-17(22)29)6-34-40(33,41)38-39(31,32)37-15-11-13(27)12(26)10(7(24)5-23)19(11,30)36-15/h3-4,7-8,10-16,23-24,26-28,30H,2,5-6H2,1H3,(H,31,32)(H,33,41)(H,21,25,29)/t7?,8-,10?,11?,12?,13?,14-,15?,16-,18-,19?,40?/m1/s1
InChIKeyDFEHSLHGOBOGJF-GBCBURLKSA-N
MW654.45 g/mol
LogP-3.35
Rot. Bonds11

About [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate

[4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate (PubChem CID 167120762) has the molecular formula C19H29FN2O16P2S and a molecular weight of 654.45 g/mol. Its IUPAC name is [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate.

Molecular Properties

Compound Name[4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate
PubChem CID167120762
Molecular FormulaC19H29FN2O16P2S
Molecular Weight654.45 g/mol
Exact Mass654.07
IUPAC Name[4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate
SMILESCC[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H29FN2O16P2S/c1-2-18(20)14(28)8(35-16(18)22-4-3-9(25)21-17(22)29)6-34-40(33,41)38-39(31,32)37-15-11-13(27)12(26)10(7(24)5-23)19(11,30)36-15/h3-4,7-8,10-16,23-24,26-28,30H,2,5-6H2,1H3,(H,31,32)(H,33,41)(H,21,25,29)/t7?,8-,10?,11?,12?,13?,14-,15?,16-,18-,19?,40?/m1/s1
InChIKeyDFEHSLHGOBOGJF-GBCBURLKSA-N
XLogP-3.35
TPSA279.92 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.45
LogP ≤ 5-3.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176612911
[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 167120886
[(2R)-2-[3,5-diacetyloxy-7-[[[(2R,3R,4R,5R)-4-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]-2-fluoroethyl] acetate
CID 167120653
[[(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
[[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
CID 167121083
[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 1164
[(2R,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxyoxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 11071854
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxythiolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176612835
[(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate
CID 174013689
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 118126529

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate?
The IUPAC name of [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate (CID 167120762) is [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate.
What is the SMILES notation for [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate?
The canonical SMILES for [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate is CC[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate?
The InChIKey is DFEHSLHGOBOGJF-GBCBURLKSA-N. The full InChI is InChI=1S/C19H29FN2O16P2S/c1-2-18(20)14(28)8(35-16(18)22-4-3-9(25)21-17(22)29)6-34-40(33,41)38-39(31,32)37-15-11-13(27)12(26)10(7(24)5-23)19(11,30)36-15/h3-4,7-8,10-16,23-24,26-28,30H,2,5-6H2,1H3,(H,31,32)(H,33,41)(H,21,25,29)/t7?,8-,10?,11?,12?,13?,14-,15?,16-,18-,19?,40?/m1/s1.
What are the key properties of [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate?
[4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate has a molecular weight of 654.45 g/mol, XLogP of -3.35, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate is sourced from PubChem (CID 167120762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).