N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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

C35H36FN11O14P2 — CID 137102666

IUPACN-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(OCCC#N)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1
InChIInChI=1S/C35H36FN11O14P2/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(58-32)11-56-63(53,55-10-6-9-37)61-25-24-33(59-35(25,12-54-24)13-57-62(51,52)60-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-4-3-5-8-18/h3-5,7-8,14-17,19-20,23-25,32-33H,6,10-13H2,1-2H3,(H,51,52)(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20-,23-,24-,25+,32-,33-,35-,63?/m1/s1
InChIKeyHEVLNFWFKVXYOH-HKNSLHGRSA-N
MW915.68 g/mol
LogP2.66
Rot. Bonds9

About N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 137102666) has the molecular formula C35H36FN11O14P2 and a molecular weight of 915.68 g/mol. Its IUPAC name is N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 CID137102666
Molecular FormulaC35H36FN11O14P2
Molecular Weight915.68 g/mol
Exact Mass915.19
IUPAC NameN-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(OCCC#N)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1
InChIInChI=1S/C35H36FN11O14P2/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(58-32)11-56-63(53,55-10-6-9-37)61-25-24-33(59-35(25,12-54-24)13-57-62(51,52)60-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-4-3-5-8-18/h3-5,7-8,14-17,19-20,23-25,32-33H,6,10-13H2,1-2H3,(H,51,52)(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20-,23-,24-,25+,32-,33-,35-,63?/m1/s1
InChIKeyHEVLNFWFKVXYOH-HKNSLHGRSA-N
XLogP2.66
TPSA317.37 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.68
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 137102666) is N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(OCCC#N)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.
What is the InChIKey of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 HEVLNFWFKVXYOH-HKNSLHGRSA-N. The full InChI is InChI=1S/C35H36FN11O14P2/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(58-32)11-56-63(53,55-10-6-9-37)61-25-24-33(59-35(25,12-54-24)13-57-62(51,52)60-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-4-3-5-8-18/h3-5,7-8,14-17,19-20,23-25,32-33H,6,10-13H2,1-2H3,(H,51,52)(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20-,23-,24-,25+,32-,33-,35-,63?/m1/s1.
What are the key properties of N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 915.68 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-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 137102666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).