(2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol

C20H23ClFN10O7PS — CID 170925957

IUPAC(2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C[C@H](n3cnc4c(N)nc(Cl)nc43)O[C@@H]2CO)C(O)[C@@H]1F
InChIInChI=1S/C20H23ClFN10O7PS/c21-20-29-16(24)13-18(30-20)31(5-27-13)10-1-7(8(2-33)37-10)39-40(35,41)36-3-9-14(34)11(22)19(38-9)32-6-28-12-15(23)25-4-26-17(12)32/h4-11,14,19,33-34H,1-3H2,(H,35,41)(H2,23,25,26)(H2,24,29,30)/t7?,8-,9-,10-,11+,14?,19-,40?/m1/s1
InChIKeyYQHZOLHZZMCKSU-KBMAUORDSA-N
MW632.96 g/mol
LogP-0.02
Rot. Bonds8

About (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol

(2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol (PubChem CID 170925957) has the molecular formula C20H23ClFN10O7PS and a molecular weight of 632.96 g/mol. Its IUPAC name is (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
PubChem CID170925957
Molecular FormulaC20H23ClFN10O7PS
Molecular Weight632.96 g/mol
Exact Mass632.09
IUPAC Name(2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C[C@H](n3cnc4c(N)nc(Cl)nc43)O[C@@H]2CO)C(O)[C@@H]1F
InChIInChI=1S/C20H23ClFN10O7PS/c21-20-29-16(24)13-18(30-20)31(5-27-13)10-1-7(8(2-33)37-10)39-40(35,41)36-3-9-14(34)11(22)19(38-9)32-6-28-12-15(23)25-4-26-17(12)32/h4-11,14,19,33-34H,1-3H2,(H,35,41)(H2,23,25,26)(H2,24,29,30)/t7?,8-,9-,10-,11+,14?,19-,40?/m1/s1
InChIKeyYQHZOLHZZMCKSU-KBMAUORDSA-N
XLogP-0.02
TPSA236.85 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.96
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol with MolForge

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Related Compounds

(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 159685142
(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
CID 58932302
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123485
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
1-[(5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 149246791
[[5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 172874581
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
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
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
The IUPAC name of (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol (CID 170925957) is (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C[C@H](n3cnc4c(N)nc(Cl)nc43)O[C@@H]2CO)C(O)[C@@H]1F.
What is the InChIKey of (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
The InChIKey is YQHZOLHZZMCKSU-KBMAUORDSA-N. The full InChI is InChI=1S/C20H23ClFN10O7PS/c21-20-29-16(24)13-18(30-20)31(5-27-13)10-1-7(8(2-33)37-10)39-40(35,41)36-3-9-14(34)11(22)19(38-9)32-6-28-12-15(23)25-4-26-17(12)32/h4-11,14,19,33-34H,1-3H2,(H,35,41)(H2,23,25,26)(H2,24,29,30)/t7?,8-,9-,10-,11+,14?,19-,40?/m1/s1.
What are the key properties of (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
(2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol has a molecular weight of 632.96 g/mol, XLogP of -0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol is sourced from PubChem (CID 170925957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).