[(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

C43H48FN13O15P2 — CID 169084951

IUPAC[(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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H](C(CCC#N)(OP(=O)(O)O)[C@@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H]3COP(=O)(OCCC#N)OCCC#N)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C43H48FN13O15P2/c1-23(2)36(58)54-41-53-35-29(38(60)55-41)51-22-57(35)40-31-30(70-42(3,4)71-31)32(69-40)43(13-8-14-45,72-73(61,62)63)26-25(19-67-74(64,65-17-9-15-46)66-18-10-16-47)68-39(27(26)44)56-21-50-28-33(48-20-49-34(28)56)52-37(59)24-11-6-5-7-12-24/h5-7,11-12,20-23,25-27,30-32,39-40H,8-10,13,17-19H2,1-4H3,(H2,61,62,63)(H,48,49,52,59)(H2,53,54,55,58,60)/t25-,26-,27+,30-,31+,32+,39+,40+,43?/m0/s1
InChIKeyPYOFFUUDMCLWHZ-FBRYJPBQSA-N
MW1067.88 g/mol
LogP4.21
Rot. Bonds21

About [(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

[(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 (PubChem CID 169084951) has the molecular formula C43H48FN13O15P2 and a molecular weight of 1067.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169084951
Molecular FormulaC43H48FN13O15P2
Molecular Weight1067.88 g/mol
Exact Mass1067.29
IUPAC Name[(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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H](C(CCC#N)(OP(=O)(O)O)[C@@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H]3COP(=O)(OCCC#N)OCCC#N)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C43H48FN13O15P2/c1-23(2)36(58)54-41-53-35-29(38(60)55-41)51-22-57(35)40-31-30(70-42(3,4)71-31)32(69-40)43(13-8-14-45,72-73(61,62)63)26-25(19-67-74(64,65-17-9-15-46)66-18-10-16-47)68-39(27(26)44)56-21-50-28-33(48-20-49-34(28)56)52-37(59)24-11-6-5-7-12-24/h5-7,11-12,20-23,25-27,30-32,39-40H,8-10,13,17-19H2,1-4H3,(H2,61,62,63)(H,48,49,52,59)(H2,53,54,55,58,60)/t25-,26-,27+,30-,31+,32+,39+,40+,43?/m0/s1
InChIKeyPYOFFUUDMCLWHZ-FBRYJPBQSA-N
XLogP4.21
TPSA385.18 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.88
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(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 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,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
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,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate
CID 153455360
[(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
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
acetonitrile;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]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide);2-methylpropan-2-amine
CID 158697288
N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 162711516
[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 155034217

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H](C(CCC#N)(OP(=O)(O)O)[C@@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H]3COP(=O)(OCCC#N)OCCC#N)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is PYOFFUUDMCLWHZ-FBRYJPBQSA-N. The full InChI is InChI=1S/C43H48FN13O15P2/c1-23(2)36(58)54-41-53-35-29(38(60)55-41)51-22-57(35)40-31-30(70-42(3,4)71-31)32(69-40)43(13-8-14-45,72-73(61,62)63)26-25(19-67-74(64,65-17-9-15-46)66-18-10-16-47)68-39(27(26)44)56-21-50-28-33(48-20-49-34(28)56)52-37(59)24-11-6-5-7-12-24/h5-7,11-12,20-23,25-27,30-32,39-40H,8-10,13,17-19H2,1-4H3,(H2,61,62,63)(H,48,49,52,59)(H2,53,54,55,58,60)/t25-,26-,27+,30-,31+,32+,39+,40+,43?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1067.88 g/mol, XLogP of 4.21, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169084951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).