[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H24N5O6PS — CID 139373200

IUPAC[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCSc1nc(NCC)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIInChI=1S/C15H24N5O6PS/c1-3-5-28-15-18-13(16-4-2)12-14(19-15)20(8-17-12)11-6-9(21)10(26-11)7-25-27(22,23)24/h8-11,21H,3-7H2,1-2H3,(H,16,18,19)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKeyJMCRUMFSJJDGPG-HBNTYKKESA-N
MW433.43 g/mol
LogP1.52
Rot. Bonds9

About [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 139373200) has the molecular formula C15H24N5O6PS and a molecular weight of 433.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID139373200
Molecular FormulaC15H24N5O6PS
Molecular Weight433.43 g/mol
Exact Mass433.12
IUPAC Name[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCSc1nc(NCC)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIInChI=1S/C15H24N5O6PS/c1-3-5-28-15-18-13(16-4-2)12-14(19-15)20(8-17-12)11-6-9(21)10(26-11)7-25-27(22,23)24/h8-11,21H,3-7H2,1-2H3,(H,16,18,19)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKeyJMCRUMFSJJDGPG-HBNTYKKESA-N
XLogP1.52
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10626291
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348508
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102318272
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 5153147
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid
CID 139373208
CID 131880854
CID 131880854

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 139373200) is [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCSc1nc(NCC)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2n1.
What is the InChIKey of [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is JMCRUMFSJJDGPG-HBNTYKKESA-N. The full InChI is InChI=1S/C15H24N5O6PS/c1-3-5-28-15-18-13(16-4-2)12-14(19-15)20(8-17-12)11-6-9(21)10(26-11)7-25-27(22,23)24/h8-11,21H,3-7H2,1-2H3,(H,16,18,19)(H2,22,23,24)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 433.43 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 139373200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).