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

C21H27Br2ClN10Na4O16P4S2+4 — CID 46240798

IUPACtetrasodium;[[(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
SMILESNc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Br)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H27Br2ClN10O16P4S2.4Na/c22-19-29-13(25)7-15(31-19)33(3-27-7)17-11(37)9(35)5(47-17)1-45-53(43,55)49-51(39,40)21(24)52(41,42)50-54(44,56)46-2-6-10(36)12(38)18(48-6)34-4-28-8-14(26)30-20(23)32-16(8)34;;;;/h3-6,9-12,17-18,21,35-38H,1-2H2,(H,39,40)(H,41,42)(H,43,55)(H,44,56)(H2,25,29,31)(H2,26,30,32);;;;/q;4*+1/t5-,6-,9-,10-,11-,12-,17-,18-,21?,53?,54?;;;;/m1..../s1
InChIKeyGFYSGGLINSUQIA-HWJIPRJHSA-N
MW1150.75 g/mol
LogP-11.18
Rot. Bonds14

About 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

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 (PubChem CID 46240798) has the molecular formula C21H27Br2ClN10Na4O16P4S2+4 and a molecular weight of 1150.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;[[(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
PubChem CID46240798
Molecular FormulaC21H27Br2ClN10Na4O16P4S2+4
Molecular Weight1150.75 g/mol
Exact Mass1147.76
IUPAC Nametetrasodium;[[(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
SMILESNc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Br)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H27Br2ClN10O16P4S2.4Na/c22-19-29-13(25)7-15(31-19)33(3-27-7)17-11(37)9(35)5(47-17)1-45-53(43,55)49-51(39,40)21(24)52(41,42)50-54(44,56)46-2-6-10(36)12(38)18(48-6)34-4-28-8-14(26)30-20(23)32-16(8)34;;;;/h3-6,9-12,17-18,21,35-38H,1-2H2,(H,39,40)(H,41,42)(H,43,55)(H,44,56)(H2,25,29,31)(H2,26,30,32);;;;/q;4*+1/t5-,6-,9-,10-,11-,12-,17-,18-,21?,53?,54?;;;;/m1..../s1
InChIKeyGFYSGGLINSUQIA-HWJIPRJHSA-N
XLogP-11.18
TPSA387.44 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.75
LogP ≤ 5-11.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[[(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
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,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-sulfanylphosphoryl] hydrogen phosphate
CID 14754177
[[(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
[[(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
[[(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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid
CID 177468365
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
[(2R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57219751

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)C(Cl)P(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Br)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is GFYSGGLINSUQIA-HWJIPRJHSA-N. The full InChI is InChI=1S/C21H27Br2ClN10O16P4S2.4Na/c22-19-29-13(25)7-15(31-19)33(3-27-7)17-11(37)9(35)5(47-17)1-45-53(43,55)49-51(39,40)21(24)52(41,42)50-54(44,56)46-2-6-10(36)12(38)18(48-6)34-4-28-8-14(26)30-20(23)32-16(8)34;;;;/h3-6,9-12,17-18,21,35-38H,1-2H2,(H,39,40)(H,41,42)(H,43,55)(H,44,56)(H2,25,29,31)(H2,26,30,32);;;;/q;4*+1/t5-,6-,9-,10-,11-,12-,17-,18-,21?,53?,54?;;;;/m1..../s1.
What are the key properties of 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?
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 has a molecular weight of 1150.75 g/mol, XLogP of -11.18, 14 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46240798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).