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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C40H38F2N14O8P2S2 — CID 130244992

IUPACN-[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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=S)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C40H38F2N14O8P2S2/c41-27-31-25(61-39(27)55-21-49-29-33(45-19-47-35(29)55)53-37(57)23-9-3-1-4-10-23)17-51-66(68,60-16-8-14-44)64-32-26(18-52-65(67,63-31)59-15-7-13-43)62-40(28(32)42)56-22-50-30-34(46-20-48-36(30)56)54-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-28,31-32,39-40H,7-8,15-18H2,(H,51,68)(H,52,67)(H,45,47,53,57)(H,46,48,54,58)/t25-,26-,27-,28-,31-,32-,39-,40-,65?,66?/m1/s1
InChIKeyQIZNXMITOSZEII-MUXCDYDMSA-N
MW1006.91 g/mol
LogP4.91
Rot. Bonds12

About 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 130244992) has the molecular formula C40H38F2N14O8P2S2 and a molecular weight of 1006.91 g/mol. Its IUPAC name is 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID130244992
Molecular FormulaC40H38F2N14O8P2S2
Molecular Weight1006.91 g/mol
Exact Mass1006.19
IUPAC NameN-[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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=S)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C40H38F2N14O8P2S2/c41-27-31-25(61-39(27)55-21-49-29-33(45-19-47-35(29)55)53-37(57)23-9-3-1-4-10-23)17-51-66(68,60-16-8-14-44)64-32-26(18-52-65(67,63-31)59-15-7-13-43)62-40(28(32)42)56-22-50-30-34(46-20-48-36(30)56)54-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-28,31-32,39-40H,7-8,15-18H2,(H,51,68)(H,52,67)(H,45,47,53,57)(H,46,48,54,58)/t25-,26-,27-,28-,31-,32-,39-,40-,65?,66?/m1/s1
InChIKeyQIZNXMITOSZEII-MUXCDYDMSA-N
XLogP4.91
TPSA272.42 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.91
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The IUPAC name of 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 130244992) is 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.
What is the SMILES notation for 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The canonical SMILES for 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is N#CCCOP1(=S)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.
What is the InChIKey of 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The InChIKey is QIZNXMITOSZEII-MUXCDYDMSA-N. The full InChI is InChI=1S/C40H38F2N14O8P2S2/c41-27-31-25(61-39(27)55-21-49-29-33(45-19-47-35(29)55)53-37(57)23-9-3-1-4-10-23)17-51-66(68,60-16-8-14-44)64-32-26(18-52-65(67,63-31)59-15-7-13-43)62-40(28(32)42)56-22-50-30-34(46-20-48-36(30)56)54-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-28,31-32,39-40H,7-8,15-18H2,(H,51,68)(H,52,67)(H,45,47,53,57)(H,46,48,54,58)/t25-,26-,27-,28-,31-,32-,39-,40-,65?,66?/m1/s1.
What are the key properties of 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 1006.91 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130244992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).