[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C37H40F2N11O14P2+ — CID 174022995

IUPAC[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H](CO)[C@]34[C@@H](C)C4(F)F)[C@@H](O[P+](=O)O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C37H39F2N11O14P2/c1-17(2)30(53)47-35-46-29-23(32(55)48-35)44-16-50(29)33-24(52)25(63-65(56)57)20(61-33)13-60-66(58,59-11-7-10-40)64-26-34(62-21(12-51)36(26)18(3)37(36,38)39)49-15-43-22-27(41-14-42-28(22)49)45-31(54)19-8-5-4-6-9-19/h4-6,8-9,14-18,20-21,24-26,33-34,51-52H,7,11-13H2,1-3H3,(H3-,41,42,45,46,47,48,53,54,55,56,57)/p+1/t18-,20-,21-,24-,25-,26+,33-,34-,36-,66?/m1/s1
InChIKeyAWGABMUBNJJQCA-MAZKKQPHSA-O
MW962.73 g/mol
LogP2.70
Rot. Bonds17

About [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174022995) has the molecular formula C37H40F2N11O14P2+ and a molecular weight of 962.73 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID174022995
Molecular FormulaC37H40F2N11O14P2+
Molecular Weight962.73 g/mol
Exact Mass962.22
IUPAC Name[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H](CO)[C@]34[C@@H](C)C4(F)F)[C@@H](O[P+](=O)O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C37H39F2N11O14P2/c1-17(2)30(53)47-35-46-29-23(32(55)48-35)44-16-50(29)33-24(52)25(63-65(56)57)20(61-33)13-60-66(58,59-11-7-10-40)64-26-34(62-21(12-51)36(26)18(3)37(36,38)39)49-15-43-22-27(41-14-42-28(22)49)45-31(54)19-8-5-4-6-9-19/h4-6,8-9,14-18,20-21,24-26,33-34,51-52H,7,11-13H2,1-3H3,(H3-,41,42,45,46,47,48,53,54,55,56,57)/p+1/t18-,20-,21-,24-,25-,26+,33-,34-,36-,66?/m1/s1
InChIKeyAWGABMUBNJJQCA-MAZKKQPHSA-O
XLogP2.70
TPSA339.37 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.73
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622092
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622090
[(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 142610383
N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[[(2S,4S,5R)-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 162704106
N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153455329
[(2R,3R,4R,5R)-3-[1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-cyano-1-phosphonooxypropyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methyl bis(2-cyanoethyl) phosphate
CID 169084951
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 164736292
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate
CID 167653391
[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium;[chloro(methyl)phosphoryl]oxybenzene;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;molecular hydrogen
CID 159159820
[5-[[[3-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-2-methylcyclopentyl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 158883668
[(2R,3S,5R)-4,4-difluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146503130

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 174022995) is [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H](CO)[C@]34[C@@H](C)C4(F)F)[C@@H](O[P+](=O)O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is AWGABMUBNJJQCA-MAZKKQPHSA-O. The full InChI is InChI=1S/C37H39F2N11O14P2/c1-17(2)30(53)47-35-46-29-23(32(55)48-35)44-16-50(29)33-24(52)25(63-65(56)57)20(61-33)13-60-66(58,59-11-7-10-40)64-26-34(62-21(12-51)36(26)18(3)37(36,38)39)49-15-43-22-27(41-14-42-28(22)49)45-31(54)19-8-5-4-6-9-19/h4-6,8-9,14-18,20-21,24-26,33-34,51-52H,7,11-13H2,1-3H3,(H3-,41,42,45,46,47,48,53,54,55,56,57)/p+1/t18-,20-,21-,24-,25-,26+,33-,34-,36-,66?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 962.73 g/mol, XLogP of 2.70, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174022995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).