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

C34H38N11O10PS — CID 162704106

IUPACN-[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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)C[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C34H38N11O10PS/c1-18(2)30(48)42-34-41-29-26(32(50)43-34)39-17-45(29)33-21(47)11-20(53-33)14-52-56(57,51-10-6-9-35)55-22-12-24(54-23(22)13-46)44-16-38-25-27(36-15-37-28(25)44)40-31(49)19-7-4-3-5-8-19/h3-5,7-8,15-18,20-24,33,46-47H,6,10-14H2,1-2H3,(H,36,37,40,49)(H2,41,42,43,48,50)/t20-,21-,22+,23+,24+,33+,56?/m0/s1
InChIKeyGMEPBQCOCQULRI-CWOFKLGYSA-N
MW823.79 g/mol
LogP2.29
Rot. Bonds15

About 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

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 (PubChem CID 162704106) has the molecular formula C34H38N11O10PS and a molecular weight of 823.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162704106
Molecular FormulaC34H38N11O10PS
Molecular Weight823.79 g/mol
Exact Mass823.23
IUPAC NameN-[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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)C[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C34H38N11O10PS/c1-18(2)30(48)42-34-41-29-26(32(50)43-34)39-17-45(29)33-21(47)11-20(53-33)14-52-56(57,51-10-6-9-35)55-22-12-24(54-23(22)13-46)44-16-38-25-27(36-15-37-28(25)44)40-31(49)19-7-4-3-5-8-19/h3-5,7-8,15-18,20-24,33,46-47H,6,10-14H2,1-2H3,(H,36,37,40,49)(H2,41,42,43,48,50)/t20-,21-,22+,23+,24+,33+,56?/m0/s1
InChIKeyGMEPBQCOCQULRI-CWOFKLGYSA-N
XLogP2.29
TPSA275.77 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.79
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
[(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,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 145444381
[(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
[(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
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135451897
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
[(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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)C[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is GMEPBQCOCQULRI-CWOFKLGYSA-N. The full InChI is InChI=1S/C34H38N11O10PS/c1-18(2)30(48)42-34-41-29-26(32(50)43-34)39-17-45(29)33-21(47)11-20(53-33)14-52-56(57,51-10-6-9-35)55-22-12-24(54-23(22)13-46)44-16-38-25-27(36-15-37-28(25)44)40-31(49)19-7-4-3-5-8-19/h3-5,7-8,15-18,20-24,33,46-47H,6,10-14H2,1-2H3,(H,36,37,40,49)(H2,41,42,43,48,50)/t20-,21-,22+,23+,24+,33+,56?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 823.79 g/mol, XLogP of 2.29, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162704106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).