3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one

C24H26FN10O9PS — CID 174086320

IUPAC3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one
SMILESCO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COP(O)(=S)OC2[C@H](n3cnc4c(=O)n5ccnc5[nH]c43)O[C@@H]3C(O)[C@]23F)[C@H]1O
InChIInChI=1S/C24H26FN10O9PS/c1-23(12(36)11(40-2)20(43-23)34-7-30-9-16(26)28-6-29-17(9)34)5-41-45(39,46)44-15-21(42-14-13(37)24(14,15)25)35-8-31-10-18(35)32-22-27-3-4-33(22)19(10)38/h3-4,6-8,11-15,20-21,36-37H,5H2,1-2H3,(H,27,32)(H,39,46)(H2,26,28,29)/t11-,12+,13?,14-,15?,20-,21-,23-,24-,45?/m1/s1
InChIKeyOOKXVAPHKBXUJR-HVTVJKPUSA-N
MW680.57 g/mol
LogP-0.94
Rot. Bonds8

About 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one

3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 174086320) has the molecular formula C24H26FN10O9PS and a molecular weight of 680.57 g/mol. Its IUPAC name is 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one
PubChem CID174086320
Molecular FormulaC24H26FN10O9PS
Molecular Weight680.57 g/mol
Exact Mass680.13
IUPAC Name3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one
SMILESCO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COP(O)(=S)OC2[C@H](n3cnc4c(=O)n5ccnc5[nH]c43)O[C@@H]3C(O)[C@]23F)[C@H]1O
InChIInChI=1S/C24H26FN10O9PS/c1-23(12(36)11(40-2)20(43-23)34-7-30-9-16(26)28-6-29-17(9)34)5-41-45(39,46)44-15-21(42-14-13(37)24(14,15)25)35-8-31-10-18(35)32-22-27-3-4-33(22)19(10)38/h3-4,6-8,11-15,20-21,36-37H,5H2,1-2H3,(H,27,32)(H,39,46)(H2,26,28,29)/t11-,12+,13?,14-,15?,20-,21-,23-,24-,45?/m1/s1
InChIKeyOOKXVAPHKBXUJR-HVTVJKPUSA-N
XLogP-0.94
TPSA244.44 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4S)-3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 174011322
[(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137149001
3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
CID 165096718
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163914452
1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 159297524
9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
CID 163689829
[(2R,3S,4R,5R)-2-[2-[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxyethyl]-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174011357
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 50899577
3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
CID 142462128
3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
CID 174076156
3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one
CID 148916704
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one (CID 174086320) is 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one is CO[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COP(O)(=S)OC2[C@H](n3cnc4c(=O)n5ccnc5[nH]c43)O[C@@H]3C(O)[C@]23F)[C@H]1O.
What is the InChIKey of 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one?
The InChIKey is OOKXVAPHKBXUJR-HVTVJKPUSA-N. The full InChI is InChI=1S/C24H26FN10O9PS/c1-23(12(36)11(40-2)20(43-23)34-7-30-9-16(26)28-6-29-17(9)34)5-41-45(39,46)44-15-21(42-14-13(37)24(14,15)25)35-8-31-10-18(35)32-22-27-3-4-33(22)19(10)38/h3-4,6-8,11-15,20-21,36-37H,5H2,1-2H3,(H,27,32)(H,39,46)(H2,26,28,29)/t11-,12+,13?,14-,15?,20-,21-,23-,24-,45?/m1/s1.
What are the key properties of 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one?
3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 680.57 g/mol, XLogP of -0.94, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 174086320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).