[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H25N6O13P3S — CID 5310950

IUPAC[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C18H25N6O13P3S/c19-10-3-1-9(2-4-10)5-6-41-18-22-15(20)12-16(23-18)24(8-21-12)17-14(26)13(25)11(35-17)7-34-39(30,31)37-40(32,33)36-38(27,28)29/h1-4,8,11,13-14,17,25-26H,5-7,19H2,(H,30,31)(H,32,33)(H2,20,22,23)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyIAEUEMYQURUPGA-LSCFUAHRSA-N
MW658.42 g/mol
LogP0.29
Rot. Bonds12

About [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 5310950) has the molecular formula C18H25N6O13P3S and a molecular weight of 658.42 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID5310950
Molecular FormulaC18H25N6O13P3S
Molecular Weight658.42 g/mol
Exact Mass658.04
IUPAC Name[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C18H25N6O13P3S/c19-10-3-1-9(2-4-10)5-6-41-18-22-15(20)12-16(23-18)24(8-21-12)17-14(26)13(25)11(35-17)7-34-39(30,31)37-40(32,33)36-38(27,28)29/h1-4,8,11,13-14,17,25-26H,5-7,19H2,(H,30,31)(H,32,33)(H2,20,22,23)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyIAEUEMYQURUPGA-LSCFUAHRSA-N
XLogP0.29
TPSA305.15 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.42
LogP ≤ 50.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 5310950) is [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is IAEUEMYQURUPGA-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H25N6O13P3S/c19-10-3-1-9(2-4-10)5-6-41-18-22-15(20)12-16(23-18)24(8-21-12)17-14(26)13(25)11(35-17)7-34-39(30,31)37-40(32,33)36-38(27,28)29/h1-4,8,11,13-14,17,25-26H,5-7,19H2,(H,30,31)(H,32,33)(H2,20,22,23)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 658.42 g/mol, XLogP of 0.29, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-aminophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 5310950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).