[(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

C20H24FN9O9P2S3 — CID 175630408

IUPAC[(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
SMILESNc1ncnc2c1ncn2[C@@H]1OC(COP(O)(=S)O[C@@H]2C[C@@H](COP(=O)(O)S)O[C@H]2n2c(=O)sc3c(N)ncnc32)C[C@H]1F
InChIInChI=1S/C20H24FN9O9P2S3/c21-10-1-8(37-18(10)29-7-28-12-14(22)24-5-26-16(12)29)4-36-41(34,43)39-11-2-9(3-35-40(32,33)42)38-19(11)30-17-13(44-20(30)31)15(23)25-6-27-17/h5-11,18-19H,1-4H2,(H,34,43)(H2,22,24,26)(H2,23,25,27)(H2,32,33,42)/t8?,9-,10+,11+,18+,19+,41?/m0/s1
InChIKeyQCPPZUAPFBXVTB-FWQCXARQSA-N
MW711.61 g/mol
LogP1.44
Rot. Bonds10

About [(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

[(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 (PubChem CID 175630408) has the molecular formula C20H24FN9O9P2S3 and a molecular weight of 711.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175630408
Molecular FormulaC20H24FN9O9P2S3
Molecular Weight711.61 g/mol
Exact Mass711.03
IUPAC Name[(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
SMILESNc1ncnc2c1ncn2[C@@H]1OC(COP(O)(=S)O[C@@H]2C[C@@H](COP(=O)(O)S)O[C@H]2n2c(=O)sc3c(N)ncnc32)C[C@H]1F
InChIInChI=1S/C20H24FN9O9P2S3/c21-10-1-8(37-18(10)29-7-28-12-14(22)24-5-26-16(12)29)4-36-41(34,43)39-11-2-9(3-35-40(32,33)42)38-19(11)30-17-13(44-20(30)31)15(23)25-6-27-17/h5-11,18-19H,1-4H2,(H,34,43)(H2,22,24,26)(H2,23,25,27)(H2,32,33,42)/t8?,9-,10+,11+,18+,19+,41?/m0/s1
InChIKeyQCPPZUAPFBXVTB-FWQCXARQSA-N
XLogP1.44
TPSA247.10 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.61
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 160876220
[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 175630666
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
[(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
[2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
CID 53463706
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid
CID 89457486
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
[(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
7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 166670397

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Nc1ncnc2c1ncn2[C@@H]1OC(COP(O)(=S)O[C@@H]2C[C@@H](COP(=O)(O)S)O[C@H]2n2c(=O)sc3c(N)ncnc32)C[C@H]1F.
What is the InChIKey of [(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?
The InChIKey is QCPPZUAPFBXVTB-FWQCXARQSA-N. The full InChI is InChI=1S/C20H24FN9O9P2S3/c21-10-1-8(37-18(10)29-7-28-12-14(22)24-5-26-16(12)29)4-36-41(34,43)39-11-2-9(3-35-40(32,33)42)38-19(11)30-17-13(44-20(30)31)15(23)25-6-27-17/h5-11,18-19H,1-4H2,(H,34,43)(H2,22,24,26)(H2,23,25,27)(H2,32,33,42)/t8?,9-,10+,11+,18+,19+,41?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 711.61 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175630408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).