[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid

C21H30Cl2N12O16P4S4 — CID 146030798

IUPAC[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
SMILESCSc1nc(N)c2nnn([C@@H]3O[C@H](OCP(O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(O)(=S)CO[C@H]4O[C@@H](n5nnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H30Cl2N12O16P4S4/c1-58-19-26-11(24)5-13(28-19)34(32-30-5)15-7(36)9(38)17(48-15)46-3-52(40,56)50-54(42,43)21(22,23)55(44,45)51-53(41,57)4-47-18-10(39)8(37)16(49-18)35-14-6(31-33-35)12(25)27-20(29-14)59-2/h7-10,15-18,36-39H,3-4H2,1-2H3,(H,40,56)(H,41,57)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/t7-,8-,9+,10+,15-,16-,17+,18+,52?,53?/m1/s1
InChIKeyBAWCNGZKBFGHOJ-SYOHJGJBSA-N
MW1029.61 g/mol
LogP-0.74
Rot. Bonds16

About [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid

[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid (PubChem CID 146030798) has the molecular formula C21H30Cl2N12O16P4S4 and a molecular weight of 1029.61 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
PubChem CID146030798
Molecular FormulaC21H30Cl2N12O16P4S4
Molecular Weight1029.61 g/mol
Exact Mass1027.91
IUPAC Name[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
SMILESCSc1nc(N)c2nnn([C@@H]3O[C@H](OCP(O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(O)(=S)CO[C@H]4O[C@@H](n5nnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H30Cl2N12O16P4S4/c1-58-19-26-11(24)5-13(28-19)34(32-30-5)15-7(36)9(38)17(48-15)46-3-52(40,56)50-54(42,43)21(22,23)55(44,45)51-53(41,57)4-47-18-10(39)8(37)16(49-18)35-14-6(31-33-35)12(25)27-20(29-14)59-2/h7-10,15-18,36-39H,3-4H2,1-2H3,(H,40,56)(H,41,57)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/t7-,8-,9+,10+,15-,16-,17+,18+,52?,53?/m1/s1
InChIKeyBAWCNGZKBFGHOJ-SYOHJGJBSA-N
XLogP-0.74
TPSA416.38 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.61
LogP ≤ 5-0.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
CID 146030793
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate
CID 172676166
[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 6604891
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983
[[(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
CID 91900237
CID 91900237
2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 90838874

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid (CID 146030798) is [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid is CSc1nc(N)c2nnn([C@@H]3O[C@H](OCP(O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(O)(=S)CO[C@H]4O[C@@H](n5nnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?
The InChIKey is BAWCNGZKBFGHOJ-SYOHJGJBSA-N. The full InChI is InChI=1S/C21H30Cl2N12O16P4S4/c1-58-19-26-11(24)5-13(28-19)34(32-30-5)15-7(36)9(38)17(48-15)46-3-52(40,56)50-54(42,43)21(22,23)55(44,45)51-53(41,57)4-47-18-10(39)8(37)16(49-18)35-14-6(31-33-35)12(25)27-20(29-14)59-2/h7-10,15-18,36-39H,3-4H2,1-2H3,(H,40,56)(H,41,57)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/t7-,8-,9+,10+,15-,16-,17+,18+,52?,53?/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?
[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid has a molecular weight of 1029.61 g/mol, XLogP of -0.74, 16 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid is sourced from PubChem (CID 146030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).