[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate

C18H18F3N5O11P2S — CID 11635908

IUPAC[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N5O11P2S/c19-18(20,21)36-9-3-1-8(2-4-9)17(28)35-13-12(27)10(5-33-38(29,30)37-39(31,32)40)34-16(13)26-7-25-11-14(22)23-6-24-15(11)26/h1-4,6-7,10,12-13,16,27H,5H2,(H,29,30)(H2,22,23,24)(H2,31,32,40)/t10-,12-,13-,16-/m1/s1
InChIKeySZBXCCJUCIHWMQ-XNIJJKJLSA-N
MW631.38 g/mol
LogP1.13
Rot. Bonds9

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 11635908) has the molecular formula C18H18F3N5O11P2S and a molecular weight of 631.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate
PubChem CID11635908
Molecular FormulaC18H18F3N5O11P2S
Molecular Weight631.38 g/mol
Exact Mass631.02
IUPAC Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N5O11P2S/c19-18(20,21)36-9-3-1-8(2-4-9)17(28)35-13-12(27)10(5-33-38(29,30)37-39(31,32)40)34-16(13)26-7-25-11-14(22)23-6-24-15(11)26/h1-4,6-7,10,12-13,16,27H,5H2,(H,29,30)(H2,22,23,24)(H2,31,32,40)/t10-,12-,13-,16-/m1/s1
InChIKeySZBXCCJUCIHWMQ-XNIJJKJLSA-N
XLogP1.13
TPSA230.83 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.38
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate
CID 11571241
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 11678624
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate;methylsulfanylmethane
CID 90923587
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10533593
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate (CID 11635908) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is SZBXCCJUCIHWMQ-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H18F3N5O11P2S/c19-18(20,21)36-9-3-1-8(2-4-9)17(28)35-13-12(27)10(5-33-38(29,30)37-39(31,32)40)34-16(13)26-7-25-11-14(22)23-6-24-15(11)26/h1-4,6-7,10,12-13,16,27H,5H2,(H,29,30)(H2,22,23,24)(H2,31,32,40)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate?
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 631.38 g/mol, XLogP of 1.13, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 11635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).