[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C19H23FN7O9PS — CID 174316819

IUPAC[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc(=S)c2ncn([C@H]3C[C@@H](O)[C@@H](COP(=O)(O)OC[C@@H]4CC[C@H](n5cc(F)c(=O)[nH]c5=O)O4)O3)c2[nH]1
InChIInChI=1S/C19H23FN7O9PS/c20-9-4-26(19(30)24-16(9)29)12-2-1-8(35-12)5-33-37(31,32)34-6-11-10(28)3-13(36-11)27-7-22-14-15(27)23-18(21)25-17(14)38/h4,7-8,10-13,28H,1-3,5-6H2,(H,31,32)(H,24,29,30)(H3,21,23,25,38)/t8-,10+,11+,12+,13+/m0/s1
InChIKeyDKVUFFJKIIPTOT-VECUTGAWSA-N
MW575.47 g/mol
LogP0.22
Rot. Bonds8

About [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174316819) has the molecular formula C19H23FN7O9PS and a molecular weight of 575.47 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID174316819
Molecular FormulaC19H23FN7O9PS
Molecular Weight575.47 g/mol
Exact Mass575.10
IUPAC Name[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc(=S)c2ncn([C@H]3C[C@@H](O)[C@@H](COP(=O)(O)OC[C@@H]4CC[C@H](n5cc(F)c(=O)[nH]c5=O)O4)O3)c2[nH]1
InChIInChI=1S/C19H23FN7O9PS/c20-9-4-26(19(30)24-16(9)29)12-2-1-8(35-12)5-33-37(31,32)34-6-11-10(28)3-13(36-11)27-7-22-14-15(27)23-18(21)25-17(14)38/h4,7-8,10-13,28H,1-3,5-6H2,(H,31,32)(H,24,29,30)(H3,21,23,25,38)/t8-,10+,11+,12+,13+/m0/s1
InChIKeyDKVUFFJKIIPTOT-VECUTGAWSA-N
XLogP0.22
TPSA221.83 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54599074
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136898548
[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate
CID 155033692
5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 174318070
2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione
CID 170732537
[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate
CID 155033887
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(16-trimethylsilylhexadecoxy)ethyl hydrogen phosphate
CID 162744223
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 90191218
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414
[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate
CID 90045869
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 158638730

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 174316819) is [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Nc1nc(=S)c2ncn([C@H]3C[C@@H](O)[C@@H](COP(=O)(O)OC[C@@H]4CC[C@H](n5cc(F)c(=O)[nH]c5=O)O4)O3)c2[nH]1.
What is the InChIKey of [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is DKVUFFJKIIPTOT-VECUTGAWSA-N. The full InChI is InChI=1S/C19H23FN7O9PS/c20-9-4-26(19(30)24-16(9)29)12-2-1-8(35-12)5-33-37(31,32)34-6-11-10(28)3-13(36-11)27-7-22-14-15(27)23-18(21)25-17(14)38/h4,7-8,10-13,28H,1-3,5-6H2,(H,31,32)(H,24,29,30)(H3,21,23,25,38)/t8-,10+,11+,12+,13+/m0/s1.
What are the key properties of [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 575.47 g/mol, XLogP of 0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174316819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).