[(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid

C58H82FN13O17P2 — CID 174251218

IUPAC[(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid
SMILESCCC(CC)(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(OP(=O)(O)C(CC)(CC)CC(CO)NC(=O)CCCn2cc(COCCOCCOCCOCCN3CCN(c4ccc5cc(-c6cn7ccc(F)cc7n6)c(=O)oc5c4)CC3)nn2)C1O)OP(=O)(O)O
InChIInChI=1S/C58H82FN13O17P2/c1-5-57(6-2,89-91(79,80)81)32-47-51(75)52(55(86-47)72-38-63-50-53(60)61-37-62-54(50)72)88-90(77,78)58(7-3,8-4)31-41(35-73)64-49(74)10-9-14-71-33-42(66-67-71)36-85-27-26-84-25-24-83-23-22-82-21-20-68-16-18-69(19-17-68)43-12-11-39-28-44(56(76)87-46(39)30-43)45-34-70-15-13-40(59)29-48(70)65-45/h11-13,15,28-30,33-34,37-38,41,47,51-52,55,73,75H,5-10,14,16-27,31-32,35-36H2,1-4H3,(H,64,74)(H,77,78)(H2,60,61,62)(H2,79,80,81)/t41?,47-,51?,52?,55-/m0/s1
InChIKeyAOTBIFQVIJJHKD-VGBBBUSDSA-N
MW1314.31 g/mol
LogP4.74
Rot. Bonds36

About [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid

[(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid (PubChem CID 174251218) has the molecular formula C58H82FN13O17P2 and a molecular weight of 1314.31 g/mol. Its IUPAC name is [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid.

Molecular Properties

Compound Name[(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid
PubChem CID174251218
Molecular FormulaC58H82FN13O17P2
Molecular Weight1314.31 g/mol
Exact Mass1313.54
IUPAC Name[(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid
SMILESCCC(CC)(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(OP(=O)(O)C(CC)(CC)CC(CO)NC(=O)CCCn2cc(COCCOCCOCCOCCN3CCN(c4ccc5cc(-c6cn7ccc(F)cc7n6)c(=O)oc5c4)CC3)nn2)C1O)OP(=O)(O)O
InChIInChI=1S/C58H82FN13O17P2/c1-5-57(6-2,89-91(79,80)81)32-47-51(75)52(55(86-47)72-38-63-50-53(60)61-37-62-54(50)72)88-90(77,78)58(7-3,8-4)31-41(35-73)64-49(74)10-9-14-71-33-42(66-67-71)36-85-27-26-84-25-24-83-23-22-82-21-20-68-16-18-69(19-17-68)43-12-11-39-28-44(56(76)87-46(39)30-43)45-34-70-15-13-40(59)29-48(70)65-45/h11-13,15,28-30,33-34,37-38,41,47,51-52,55,73,75H,5-10,14,16-27,31-32,35-36H2,1-4H3,(H,64,74)(H,77,78)(H2,60,61,62)(H2,79,80,81)/t41?,47-,51?,52?,55-/m0/s1
InChIKeyAOTBIFQVIJJHKD-VGBBBUSDSA-N
XLogP4.74
TPSA383.32 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.31
LogP ≤ 54.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid?
The IUPAC name of [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid (CID 174251218) is [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid.
What is the SMILES notation for [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid?
The canonical SMILES for [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid is CCC(CC)(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(OP(=O)(O)C(CC)(CC)CC(CO)NC(=O)CCCn2cc(COCCOCCOCCOCCN3CCN(c4ccc5cc(-c6cn7ccc(F)cc7n6)c(=O)oc5c4)CC3)nn2)C1O)OP(=O)(O)O.
What is the InChIKey of [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid?
The InChIKey is AOTBIFQVIJJHKD-VGBBBUSDSA-N. The full InChI is InChI=1S/C58H82FN13O17P2/c1-5-57(6-2,89-91(79,80)81)32-47-51(75)52(55(86-47)72-38-63-50-53(60)61-37-62-54(50)72)88-90(77,78)58(7-3,8-4)31-41(35-73)64-49(74)10-9-14-71-33-42(66-67-71)36-85-27-26-84-25-24-83-23-22-82-21-20-68-16-18-69(19-17-68)43-12-11-39-28-44(56(76)87-46(39)30-43)45-34-70-15-13-40(59)29-48(70)65-45/h11-13,15,28-30,33-34,37-38,41,47,51-52,55,73,75H,5-10,14,16-27,31-32,35-36H2,1-4H3,(H,64,74)(H,77,78)(H2,60,61,62)(H2,79,80,81)/t41?,47-,51?,52?,55-/m0/s1.
What are the key properties of [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid?
[(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid has a molecular weight of 1314.31 g/mol, XLogP of 4.74, 36 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-(6-aminopurin-9-yl)-5-(2-ethyl-2-phosphonooxybutyl)-4-hydroxyoxolan-3-yl]oxy-[3-ethyl-5-[4-[4-[2-[2-[2-[2-[4-[3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxochromen-7-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-hydroxyhexan-3-yl]phosphinic acid is sourced from PubChem (CID 174251218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).