N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide

C35H36FN11O12P2S2 — CID 140772466

IUPACN-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide
SMILES[C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(O)(=S)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O3)[C@@H]4O1)[C@H]2F
InChIInChI=1S/C35H36FN11O12P2S2/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(56-32)11-54-61(63,53-10-9-37-3)59-25-24-33(57-35(25,12-52-24)13-55-60(51,62)58-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-5-4-6-8-18/h4-8,14-17,19-20,23-25,32-33H,9-13H2,1-2H3,(H,51,62)(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20+,23-,24-,25+,32-,33-,35-,60?,61?/m1/s1
InChIKeyXENGHWWRGJKRCY-WDSAUMRTSA-N
MW947.82 g/mol
LogP2.90
Rot. Bonds9

About N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide

N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide (PubChem CID 140772466) has the molecular formula C35H36FN11O12P2S2 and a molecular weight of 947.82 g/mol. Its IUPAC name is N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide
PubChem CID140772466
Molecular FormulaC35H36FN11O12P2S2
Molecular Weight947.82 g/mol
Exact Mass947.14
IUPAC NameN-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide
SMILES[C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(O)(=S)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O3)[C@@H]4O1)[C@H]2F
InChIInChI=1S/C35H36FN11O12P2S2/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(56-32)11-54-61(63,53-10-9-37-3)59-25-24-33(57-35(25,12-52-24)13-55-60(51,62)58-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-5-4-6-8-18/h4-8,14-17,19-20,23-25,32-33H,9-13H2,1-2H3,(H,51,62)(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20+,23-,24-,25+,32-,33-,35-,60?,61?/m1/s1
InChIKeyXENGHWWRGJKRCY-WDSAUMRTSA-N
XLogP2.90
TPSA263.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.82
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509683
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129193847
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129193848
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
CID 130229633
[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
CID 130230216
N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 130244605
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium
CID 130244691
N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130244692
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
CID 130244705
N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide
CID 130244864
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4,13-diaza-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 130244992
N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 130245031

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide (CID 140772466) is N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(O)(=S)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O3)[C@@H]4O1)[C@H]2F.
What is the InChIKey of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide?
The InChIKey is XENGHWWRGJKRCY-WDSAUMRTSA-N. The full InChI is InChI=1S/C35H36FN11O12P2S2/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(56-32)11-54-61(63,53-10-9-37-3)59-25-24-33(57-35(25,12-52-24)13-55-60(51,62)58-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-5-4-6-8-18/h4-8,14-17,19-20,23-25,32-33H,9-13H2,1-2H3,(H,51,62)(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20+,23-,24-,25+,32-,33-,35-,60?,61?/m1/s1.
What are the key properties of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide?
N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide has a molecular weight of 947.82 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140772466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).