[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C21H30N5O15P3S — CID 176747702

IUPAC[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc(OC)c(CSCO[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(OC)c1
InChIInChI=1S/C21H30N5O15P3S/c1-34-12-4-14(35-2)13(15(5-12)36-3)8-45-11-37-16-6-18(26-10-25-19-20(22)23-9-24-21(19)26)39-17(16)7-38-43(30,31)41-44(32,33)40-42(27,28)29/h4-5,9-10,16-18H,6-8,11H2,1-3H3,(H,30,31)(H,32,33)(H2,22,23,24)(H2,27,28,29)/t16-,17-,18-/m1/s1
InChIKeySKWGUIALSYNJCH-KZNAEPCWSA-N
MW717.48 g/mol
LogP2.34
Rot. Bonds16

About [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 176747702) has the molecular formula C21H30N5O15P3S and a molecular weight of 717.48 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID176747702
Molecular FormulaC21H30N5O15P3S
Molecular Weight717.48 g/mol
Exact Mass717.07
IUPAC Name[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc(OC)c(CSCO[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(OC)c1
InChIInChI=1S/C21H30N5O15P3S/c1-34-12-4-14(35-2)13(15(5-12)36-3)8-45-11-37-16-6-18(26-10-25-19-20(22)23-9-24-21(19)26)39-17(16)7-38-43(30,31)41-44(32,33)40-42(27,28)29/h4-5,9-10,16-18H,6-8,11H2,1-3H3,(H,30,31)(H,32,33)(H2,22,23,24)(H2,27,28,29)/t16-,17-,18-/m1/s1
InChIKeySKWGUIALSYNJCH-KZNAEPCWSA-N
XLogP2.34
TPSA275.59 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.48
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 139341910
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163997238
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[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
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[(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
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
[[(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]methyl methyl hydrogen phosphate
CID 54550870
[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174116450

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 176747702) is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1cc(OC)c(CSCO[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(OC)c1.
What is the InChIKey of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is SKWGUIALSYNJCH-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H30N5O15P3S/c1-34-12-4-14(35-2)13(15(5-12)36-3)8-45-11-37-16-6-18(26-10-25-19-20(22)23-9-24-21(19)26)39-17(16)7-38-43(30,31)41-44(32,33)40-42(27,28)29/h4-5,9-10,16-18H,6-8,11H2,1-3H3,(H,30,31)(H,32,33)(H2,22,23,24)(H2,27,28,29)/t16-,17-,18-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 717.48 g/mol, XLogP of 2.34, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 176747702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).