[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid

C24H28N10O10P2S2 — CID 167133280

IUPAC[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
SMILESC=C[C@H]1[C@H]2OC[C@]1(COP(O)(=S)O[C@H]1[C@H]3OC[C@]1(COP(=O)(O)S)O[C@H]3n1cnc3c(N)ncnc31)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C24H28N10O10P2S2/c1-2-11-14-21(33-9-31-12-17(25)27-7-29-19(12)33)42-23(11,3-38-14)5-41-46(37,48)44-16-15-22(34-10-32-13-18(26)28-8-30-20(13)34)43-24(16,4-39-15)6-40-45(35,36)47/h2,7-11,14-16,21-22H,1,3-6H2,(H,37,48)(H2,25,27,29)(H2,26,28,30)(H2,35,36,47)/t11-,14+,15+,16-,21+,22+,23+,24+,46?/m0/s1
InChIKeySZQQXNUGMPMQTC-PWDREAOHSA-N
MW742.63 g/mol
LogP0.63
Rot. Bonds11

About [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid

[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid (PubChem CID 167133280) has the molecular formula C24H28N10O10P2S2 and a molecular weight of 742.63 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid.

Molecular Properties

Compound Name[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
PubChem CID167133280
Molecular FormulaC24H28N10O10P2S2
Molecular Weight742.63 g/mol
Exact Mass742.09
IUPAC Name[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
SMILESC=C[C@H]1[C@H]2OC[C@]1(COP(O)(=S)O[C@H]1[C@H]3OC[C@]1(COP(=O)(O)S)O[C@H]3n1cnc3c(N)ncnc31)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C24H28N10O10P2S2/c1-2-11-14-21(33-9-31-12-17(25)27-7-29-19(12)33)42-23(11,3-38-14)5-41-46(37,48)44-16-15-22(34-10-32-13-18(26)28-8-30-20(13)34)43-24(16,4-39-15)6-40-45(35,36)47/h2,7-11,14-16,21-22H,1,3-6H2,(H,37,48)(H2,25,27,29)(H2,26,28,30)(H2,35,36,47)/t11-,14+,15+,16-,21+,22+,23+,24+,46?/m0/s1
InChIKeySZQQXNUGMPMQTC-PWDREAOHSA-N
XLogP0.63
TPSA261.38 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.63
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid with MolForge

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Related Compounds

[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
[(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 174104210
9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 158745097
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
[1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium
CID 163950649
2-amino-9-[5-[[[1-[[[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 177296760
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione
CID 158482633
CID 161359522
CID 161359522

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid?
The IUPAC name of [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid (CID 167133280) is [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid.
What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid?
The canonical SMILES for [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid is C=C[C@H]1[C@H]2OC[C@]1(COP(O)(=S)O[C@H]1[C@H]3OC[C@]1(COP(=O)(O)S)O[C@H]3n1cnc3c(N)ncnc31)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid?
The InChIKey is SZQQXNUGMPMQTC-PWDREAOHSA-N. The full InChI is InChI=1S/C24H28N10O10P2S2/c1-2-11-14-21(33-9-31-12-17(25)27-7-29-19(12)33)42-23(11,3-38-14)5-41-46(37,48)44-16-15-22(34-10-32-13-18(26)28-8-30-20(13)34)43-24(16,4-39-15)6-40-45(35,36)47/h2,7-11,14-16,21-22H,1,3-6H2,(H,37,48)(H2,25,27,29)(H2,26,28,30)(H2,35,36,47)/t11-,14+,15+,16-,21+,22+,23+,24+,46?/m0/s1.
What are the key properties of [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid?
[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid has a molecular weight of 742.63 g/mol, XLogP of 0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid is sourced from PubChem (CID 167133280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).