[(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium

C19H23FN11O9P2S2+ — CID 137123063

IUPAC[(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESNc1nc2c(nnn2[C@@H]2O[C@H](CO[P+](=O)S)[C@H](F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](c3cnn4c(N)ncnc34)C[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C19H22FN11O9P2S2/c20-11-10(3-36-41(34)43)39-17(30-15-12(28-29-30)16(33)27-18(21)26-15)13(11)40-42(35,44)37-4-9-7(32)1-8(38-9)6-2-25-31-14(6)23-5-24-19(31)22/h2,5,7-11,13,17,32H,1,3-4H2,(H6-,21,22,23,24,25,26,27,29,33,34,35,43,44)/p+1/t7-,8+,9+,10+,11-,13+,17+,42?/m0/s1
InChIKeyAJJJVIYYQGWNDK-BXIMEHRDSA-O
MW694.54 g/mol
LogP-0.53
Rot. Bonds10

About [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium

[(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium (PubChem CID 137123063) has the molecular formula C19H23FN11O9P2S2+ and a molecular weight of 694.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium
PubChem CID137123063
Molecular FormulaC19H23FN11O9P2S2+
Molecular Weight694.54 g/mol
Exact Mass694.06
IUPAC Name[(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESNc1nc2c(nnn2[C@@H]2O[C@H](CO[P+](=O)S)[C@H](F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](c3cnn4c(N)ncnc34)C[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C19H22FN11O9P2S2/c20-11-10(3-36-41(34)43)39-17(30-15-12(28-29-30)16(33)27-18(21)26-15)13(11)40-42(35,44)37-4-9-7(32)1-8(38-9)6-2-25-31-14(6)23-5-24-19(31)22/h2,5,7-11,13,17,32H,1,3-4H2,(H6-,21,22,23,24,25,26,27,29,33,34,35,43,44)/p+1/t7-,8+,9+,10+,11-,13+,17+,42?/m0/s1
InChIKeyAJJJVIYYQGWNDK-BXIMEHRDSA-O
XLogP-0.53
TPSA275.26 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.54
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorothiolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 140899339
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 147188080
5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149242
[(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137123257
[(3R,4S,5R)-2-[[[(2R,3R)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 174011351
3-[(2R,3S,4R,5R)-5-[[[(2R,3S,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149260
CID 161359522
CID 161359522
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 163779270
[(2R,4S,5R)-2-[[[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137149298
5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149237
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123485
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium (CID 137123063) is [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium is Nc1nc2c(nnn2[C@@H]2O[C@H](CO[P+](=O)S)[C@H](F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](c3cnn4c(N)ncnc34)C[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The InChIKey is AJJJVIYYQGWNDK-BXIMEHRDSA-O. The full InChI is InChI=1S/C19H22FN11O9P2S2/c20-11-10(3-36-41(34)43)39-17(30-15-12(28-29-30)16(33)27-18(21)26-15)13(11)40-42(35,44)37-4-9-7(32)1-8(38-9)6-2-25-31-14(6)23-5-24-19(31)22/h2,5,7-11,13,17,32H,1,3-4H2,(H6-,21,22,23,24,25,26,27,29,33,34,35,43,44)/p+1/t7-,8+,9+,10+,11-,13+,17+,42?/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
[(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium has a molecular weight of 694.54 g/mol, XLogP of -0.53, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-[[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluorooxolan-2-yl]methoxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 137123063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).