[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C22H27FN8O11P2S — CID 139493662

IUPAC[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCn1cnc2c(ncn2[C@@H]2C[C@H](OP(O)(O)=S)[C@@H](O)[C@H]2OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(=O)n(C)cnc43)O2)c1=O
InChIInChI=1S/C22H27FN8O11P2S/c1-28-6-26-18-14(20(28)33)24-8-30(18)12-4-13(41-44(37,38)45)16(32)17(12)42-43(35,36)39-5-10-3-11(23)22(40-10)31-9-25-15-19(31)27-7-29(2)21(15)34/h6-13,16-17,22,32H,3-5H2,1-2H3,(H,35,36)(H2,37,38,45)/t10-,11+,12+,13-,16+,17-,22+/m0/s1
InChIKeyFMKQTSFNSXBYAA-ACPLBCQNSA-N
MW692.52 g/mol
LogP-0.70
Rot. Bonds9

About [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 139493662) has the molecular formula C22H27FN8O11P2S and a molecular weight of 692.52 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID139493662
Molecular FormulaC22H27FN8O11P2S
Molecular Weight692.52 g/mol
Exact Mass692.10
IUPAC Name[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCn1cnc2c(ncn2[C@@H]2C[C@H](OP(O)(O)=S)[C@@H](O)[C@H]2OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(=O)n(C)cnc43)O2)c1=O
InChIInChI=1S/C22H27FN8O11P2S/c1-28-6-26-18-14(20(28)33)24-8-30(18)12-4-13(41-44(37,38)45)16(32)17(12)42-43(35,36)39-5-10-3-11(23)22(40-10)31-9-25-15-19(31)27-7-29(2)21(15)34/h6-13,16-17,22,32H,3-5H2,1-2H3,(H,35,36)(H2,37,38,45)/t10-,11+,12+,13-,16+,17-,22+/m0/s1
InChIKeyFMKQTSFNSXBYAA-ACPLBCQNSA-N
XLogP-0.70
TPSA240.33 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.52
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
CID 139493633
[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
CID 166676834
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123616314
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate
CID 174140544
[(2S,4R,5R)-5-(7-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 175630408
2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid
CID 50899387
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 10123448
[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate
CID 54449040
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10373559
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59637487

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 139493662) is [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is Cn1cnc2c(ncn2[C@@H]2C[C@H](OP(O)(O)=S)[C@@H](O)[C@H]2OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(=O)n(C)cnc43)O2)c1=O.
What is the InChIKey of [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is FMKQTSFNSXBYAA-ACPLBCQNSA-N. The full InChI is InChI=1S/C22H27FN8O11P2S/c1-28-6-26-18-14(20(28)33)24-8-30(18)12-4-13(41-44(37,38)45)16(32)17(12)42-43(35,36)39-5-10-3-11(23)22(40-10)31-9-25-15-19(31)27-7-29(2)21(15)34/h6-13,16-17,22,32H,3-5H2,1-2H3,(H,35,36)(H2,37,38,45)/t10-,11+,12+,13-,16+,17-,22+/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 692.52 g/mol, XLogP of -0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 139493662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).