[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate

C21H28N5O14P3S2 — CID 170936868

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
SMILESCOc1ccc(C(=O)OC2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(C(C)SSC)c1
InChIInChI=1S/C21H28N5O14P3S2/c1-11(45-44-3)14-6-12(35-2)4-5-13(14)21(27)38-15-7-17(26-10-25-18-19(22)23-9-24-20(18)26)37-16(15)8-36-42(31,32)40-43(33,34)39-41(28,29)30/h4-6,9-11,15-17H,7-8H2,1-3H3,(H,31,32)(H,33,34)(H2,22,23,24)(H2,28,29,30)/t11?,15?,16-,17-/m1/s1
InChIKeyVJYUKXZWEWOEEQ-ICLYLHAVSA-N
MW731.53 g/mol
LogP3.35
Rot. Bonds14

About [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate

[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate (PubChem CID 170936868) has the molecular formula C21H28N5O14P3S2 and a molecular weight of 731.53 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
PubChem CID170936868
Molecular FormulaC21H28N5O14P3S2
Molecular Weight731.53 g/mol
Exact Mass731.03
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
SMILESCOc1ccc(C(=O)OC2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(C(C)SSC)c1
InChIInChI=1S/C21H28N5O14P3S2/c1-11(45-44-3)14-6-12(35-2)4-5-13(14)21(27)38-15-7-17(26-10-25-18-19(22)23-9-24-20(18)26)37-16(15)8-36-42(31,32)40-43(33,34)39-41(28,29)30/h4-6,9-11,15-17H,7-8H2,1-3H3,(H,31,32)(H,33,34)(H2,22,23,24)(H2,28,29,30)/t11?,15?,16-,17-/m1/s1
InChIKeyVJYUKXZWEWOEEQ-ICLYLHAVSA-N
XLogP3.35
TPSA274.20 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.53
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174195534
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 170937002
[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174116450
[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
CID 172873703
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176747702
[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11272129
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163997238

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate (CID 170936868) is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate is COc1ccc(C(=O)OC2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(C(C)SSC)c1.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate?
The InChIKey is VJYUKXZWEWOEEQ-ICLYLHAVSA-N. The full InChI is InChI=1S/C21H28N5O14P3S2/c1-11(45-44-3)14-6-12(35-2)4-5-13(14)21(27)38-15-7-17(26-10-25-18-19(22)23-9-24-20(18)26)37-16(15)8-36-42(31,32)40-43(33,34)39-41(28,29)30/h4-6,9-11,15-17H,7-8H2,1-3H3,(H,31,32)(H,33,34)(H2,22,23,24)(H2,28,29,30)/t11?,15?,16-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate?
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate has a molecular weight of 731.53 g/mol, XLogP of 3.35, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 170936868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).