N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C40H38F2N14O10P2 — CID 130245398

IUPACN-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=O)N[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(=O)(OCCC#N)N[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO1
InChIInChI=1S/C40H38F2N14O10P2/c41-27-29-25(65-39(27)55-21-49-31-33(45-19-47-35(31)55)51-37(57)23-9-3-1-4-10-23)17-63-68(60,62-16-8-14-44)54-30-26(18-64-67(59,53-29)61-15-7-13-43)66-40(28(30)42)56-22-50-32-34(46-20-48-36(32)56)52-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-30,39-40H,7-8,15-18H2,(H,53,59)(H,54,60)(H,45,47,51,57)(H,46,48,52,58)/t25-,26-,27-,28-,29-,30-,39-,40-,67?,68?/m1/s1
InChIKeyPXYILYMALDCAQN-MCGXBNKGSA-N
MW974.78 g/mol
LogP4.68
Rot. Bonds12

About N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 130245398) has the molecular formula C40H38F2N14O10P2 and a molecular weight of 974.78 g/mol. Its IUPAC name is N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID130245398
Molecular FormulaC40H38F2N14O10P2
Molecular Weight974.78 g/mol
Exact Mass974.23
IUPAC NameN-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=O)N[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(=O)(OCCC#N)N[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO1
InChIInChI=1S/C40H38F2N14O10P2/c41-27-29-25(65-39(27)55-21-49-31-33(45-19-47-35(31)55)51-37(57)23-9-3-1-4-10-23)17-63-68(60,62-16-8-14-44)54-30-26(18-64-67(59,53-29)61-15-7-13-43)66-40(28(30)42)56-22-50-32-34(46-20-48-36(32)56)52-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-30,39-40H,7-8,15-18H2,(H,53,59)(H,54,60)(H,45,47,51,57)(H,46,48,52,58)/t25-,26-,27-,28-,29-,30-,39-,40-,67?,68?/m1/s1
InChIKeyPXYILYMALDCAQN-MCGXBNKGSA-N
XLogP4.68
TPSA306.56 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.78
LogP ≤ 54.68
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,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 130245398) is N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-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,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is N#CCCOP1(=O)N[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(=O)(OCCC#N)N[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO1.
What is the InChIKey of N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The InChIKey is PXYILYMALDCAQN-MCGXBNKGSA-N. The full InChI is InChI=1S/C40H38F2N14O10P2/c41-27-29-25(65-39(27)55-21-49-31-33(45-19-47-35(31)55)51-37(57)23-9-3-1-4-10-23)17-63-68(60,62-16-8-14-44)54-30-26(18-64-67(59,53-29)61-15-7-13-43)66-40(28(30)42)56-22-50-32-34(46-20-48-36(32)56)52-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-30,39-40H,7-8,15-18H2,(H,53,59)(H,54,60)(H,45,47,51,57)(H,46,48,52,58)/t25-,26-,27-,28-,29-,30-,39-,40-,67?,68?/m1/s1.
What are the key properties of N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 974.78 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130245398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).