[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate

C22H30N5O14P3S2 — CID 170936881

IUPAC[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
SMILESCC(C)SSC(C)c1ccccc1C(=O)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C22H30N5O14P3S2/c1-11(2)45-46-12(3)13-6-4-5-7-14(13)21(29)39-15-8-17(27-10-24-18-19(27)25-22(23)26-20(18)28)38-16(15)9-37-43(33,34)41-44(35,36)40-42(30,31)32/h4-7,10-12,15-17H,8-9H2,1-3H3,(H,33,34)(H,35,36)(H2,30,31,32)(H3,23,25,26,28)/t12?,15?,16-,17-/m1/s1
InChIKeyDPILFZIUKYPCIN-PLOGVPAPSA-N
MW745.56 g/mol
LogP3.41
Rot. Bonds14

About [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate (PubChem CID 170936881) has the molecular formula C22H30N5O14P3S2 and a molecular weight of 745.56 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
PubChem CID170936881
Molecular FormulaC22H30N5O14P3S2
Molecular Weight745.56 g/mol
Exact Mass745.04
IUPAC Name[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
SMILESCC(C)SSC(C)c1ccccc1C(=O)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C22H30N5O14P3S2/c1-11(2)45-46-12(3)13-6-4-5-7-14(13)21(29)39-15-8-17(27-10-24-18-19(27)25-22(23)26-20(18)28)38-16(15)9-37-43(33,34)41-44(35,36)40-42(30,31)32/h4-7,10-12,15-17H,8-9H2,1-3H3,(H,33,34)(H,35,36)(H2,30,31,32)(H3,23,25,26,28)/t12?,15?,16-,17-/m1/s1
InChIKeyDPILFZIUKYPCIN-PLOGVPAPSA-N
XLogP3.41
TPSA284.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.56
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
CID 170936997
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate
CID 174194399
[(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,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873701
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[(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
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?
The IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate (CID 170936881) is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate.
What is the SMILES notation for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?
The canonical SMILES for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate is CC(C)SSC(C)c1ccccc1C(=O)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?
The InChIKey is DPILFZIUKYPCIN-PLOGVPAPSA-N. The full InChI is InChI=1S/C22H30N5O14P3S2/c1-11(2)45-46-12(3)13-6-4-5-7-14(13)21(29)39-15-8-17(27-10-24-18-19(27)25-22(23)26-20(18)28)38-16(15)9-37-43(33,34)41-44(35,36)40-42(30,31)32/h4-7,10-12,15-17H,8-9H2,1-3H3,(H,33,34)(H,35,36)(H2,30,31,32)(H3,23,25,26,28)/t12?,15?,16-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate has a molecular weight of 745.56 g/mol, XLogP of 3.41, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 170936881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).