[(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate

C23H32FN5O16P2S — CID 167120855

IUPAC[(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate
SMILESCC(=O)OC[C@H](F)C1OC(OP(=O)(O)OP(O)(=S)OC[C@@H]2C[C@@H](O)[C@H](c3cnn4c(N)ncnc34)O2)C(OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C23H32FN5O16P2S/c1-9(30)38-7-14(24)18-19(40-10(2)31)16(34)20(41-11(3)32)22(43-18)44-46(35,36)45-47(37,48)39-6-12-4-15(33)17(42-12)13-5-28-29-21(13)26-8-27-23(29)25/h5,8,12,14-20,22,33-34H,4,6-7H2,1-3H3,(H,35,36)(H,37,48)(H2,25,26,27)/t12-,14-,15+,16?,17-,18?,19?,20?,22?,47?/m0/s1
InChIKeyVXXWAILBUCXMGR-ZUOMHPFXSA-N
MW747.54 g/mol
LogP-0.89
Rot. Bonds13

About [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate

[(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate (PubChem CID 167120855) has the molecular formula C23H32FN5O16P2S and a molecular weight of 747.54 g/mol. Its IUPAC name is [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate
PubChem CID167120855
Molecular FormulaC23H32FN5O16P2S
Molecular Weight747.54 g/mol
Exact Mass747.10
IUPAC Name[(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate
SMILESCC(=O)OC[C@H](F)C1OC(OP(=O)(O)OP(O)(=S)OC[C@@H]2C[C@@H](O)[C@H](c3cnn4c(N)ncnc34)O2)C(OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C23H32FN5O16P2S/c1-9(30)38-7-14(24)18-19(40-10(2)31)16(34)20(41-11(3)32)22(43-18)44-46(35,36)45-47(37,48)39-6-12-4-15(33)17(42-12)13-5-28-29-21(13)26-8-27-23(29)25/h5,8,12,14-20,22,33-34H,4,6-7H2,1-3H3,(H,35,36)(H,37,48)(H2,25,26,27)/t12-,14-,15+,16?,17-,18?,19?,20?,22?,47?/m0/s1
InChIKeyVXXWAILBUCXMGR-ZUOMHPFXSA-N
XLogP-0.89
TPSA292.14 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.54
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?
The IUPAC name of [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate (CID 167120855) is [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate.
What is the SMILES notation for [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?
The canonical SMILES for [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate is CC(=O)OC[C@H](F)C1OC(OP(=O)(O)OP(O)(=S)OC[C@@H]2C[C@@H](O)[C@H](c3cnn4c(N)ncnc34)O2)C(OC(C)=O)C(O)C1OC(C)=O.
What is the InChIKey of [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?
The InChIKey is VXXWAILBUCXMGR-ZUOMHPFXSA-N. The full InChI is InChI=1S/C23H32FN5O16P2S/c1-9(30)38-7-14(24)18-19(40-10(2)31)16(34)20(41-11(3)32)22(43-18)44-46(35,36)45-47(37,48)39-6-12-4-15(33)17(42-12)13-5-28-29-21(13)26-8-27-23(29)25/h5,8,12,14-20,22,33-34H,4,6-7H2,1-3H3,(H,35,36)(H,37,48)(H2,25,26,27)/t12-,14-,15+,16?,17-,18?,19?,20?,22?,47?/m0/s1.
What are the key properties of [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate?
[(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate has a molecular weight of 747.54 g/mol, XLogP of -0.89, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3,5-diacetyloxy-6-[[[(2S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate is sourced from PubChem (CID 167120855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).