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

C19H21N5O10P2S — CID 11678624

IUPAC[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H21N5O10P2S/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(33-13(25)7-6-11-4-2-1-3-5-11)15(26)12(32-19)8-31-35(27,28)34-36(29,30)37/h1-7,9-10,12,15-16,19,26H,8H2,(H,27,28)(H2,20,21,22)(H2,29,30,37)/b7-6+/t12-,15-,16-,19-/m1/s1
InChIKeyFKKYTRLJIRZONF-VFIQZALSSA-N
MW573.42 g/mol
LogP0.63
Rot. Bonds9

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

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 11678624) has the molecular formula C19H21N5O10P2S and a molecular weight of 573.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID11678624
Molecular FormulaC19H21N5O10P2S
Molecular Weight573.42 g/mol
Exact Mass573.05
IUPAC Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H21N5O10P2S/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(33-13(25)7-6-11-4-2-1-3-5-11)15(26)12(32-19)8-31-35(27,28)34-36(29,30)37/h1-7,9-10,12,15-16,19,26H,8H2,(H,27,28)(H2,20,21,22)(H2,29,30,37)/b7-6+/t12-,15-,16-,19-/m1/s1
InChIKeyFKKYTRLJIRZONF-VFIQZALSSA-N
XLogP0.63
TPSA221.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.42
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate
CID 11635908
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 10153823
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate;methylsulfanylmethane
CID 90923587
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] (E)-but-2-enoate
CID 71475423
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
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

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] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is FKKYTRLJIRZONF-VFIQZALSSA-N. The full InChI is InChI=1S/C19H21N5O10P2S/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(33-13(25)7-6-11-4-2-1-3-5-11)15(26)12(32-19)8-31-35(27,28)34-36(29,30)37/h1-7,9-10,12,15-16,19,26H,8H2,(H,27,28)(H2,20,21,22)(H2,29,30,37)/b7-6+/t12-,15-,16-,19-/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] (E)-3-phenylprop-2-enoate?
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 573.42 g/mol, XLogP of 0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 13 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11678624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).