[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

C25H37ClN10O16P4S3 — CID 146030816

IUPAC[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(NC)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H37ClN10O16P4S3/c1-3-4-59-25-33-18(27)12-21(34-25)36(8-31-12)23-17(40)15(38)11(50-23)6-48-56(46,58)52-54(43,44)24(26)53(41,42)51-55(45,57)47-5-10-14(37)16(39)22(49-10)35-9-32-13-19(28-2)29-7-30-20(13)35/h7-11,14-17,22-24,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,33,34)(H,28,29,30)/t10-,11-,14-,15-,16-,17-,22-,23-,24?,55?,56?/m1/s1
InChIKeyXPSIJJLVURSBSE-GKQXTNKVSA-N
MW989.17 g/mol
LogP0.42
Rot. Bonds18

About [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 146030816) has the molecular formula C25H37ClN10O16P4S3 and a molecular weight of 989.17 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
PubChem CID146030816
Molecular FormulaC25H37ClN10O16P4S3
Molecular Weight989.17 g/mol
Exact Mass988.02
IUPAC Name[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(NC)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H37ClN10O16P4S3/c1-3-4-59-25-33-18(27)12-21(34-25)36(8-31-12)23-17(40)15(38)11(50-23)6-48-56(46,58)52-54(43,44)24(26)53(41,42)51-55(45,57)47-5-10-14(37)16(39)22(49-10)35-9-32-13-19(28-2)29-7-30-20(13)35/h7-11,14-17,22-24,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,33,34)(H,28,29,30)/t10-,11-,14-,15-,16-,17-,22-,23-,24?,55?,56?/m1/s1
InChIKeyXPSIJJLVURSBSE-GKQXTNKVSA-N
XLogP0.42
TPSA376.61 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.17
LogP ≤ 50.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid with MolForge

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Related Compounds

tetrasodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-propylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 46241856
[[(2R,3S,4R,5R)-5-[6-amino-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-[6-amino-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 127039919
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 139031067
tetrasodium;[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyphosphinic acid
CID 46241635
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 46241233
tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 46240798
tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
CID 127040346
(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 46876144
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10533593
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 6912619
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 146030816) is [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(NC)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The InChIKey is XPSIJJLVURSBSE-GKQXTNKVSA-N. The full InChI is InChI=1S/C25H37ClN10O16P4S3/c1-3-4-59-25-33-18(27)12-21(34-25)36(8-31-12)23-17(40)15(38)11(50-23)6-48-56(46,58)52-54(43,44)24(26)53(41,42)51-55(45,57)47-5-10-14(37)16(39)22(49-10)35-9-32-13-19(28-2)29-7-30-20(13)35/h7-11,14-17,22-24,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,33,34)(H,28,29,30)/t10-,11-,14-,15-,16-,17-,22-,23-,24?,55?,56?/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 989.17 g/mol, XLogP of 0.42, 18 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 146030816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).