methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate

C36H34F2N10O13P2 — CID 142556994

IUPACmethyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2C1O[C@@H]2COP(=O)(OCCC#N)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(=O)(OCCC#N)O[C@H]2[C@H]1F
InChIInChI=1S/C36H34F2N10O13P2/c1-53-36(50)21-10-5-11-22-27(21)45-46-48(22)35-26(38)30-24(59-35)17-57-62(51,54-14-6-12-39)60-29-23(16-56-63(52,61-30)55-15-7-13-40)58-34(25(29)37)47-19-43-28-31(41-18-42-32(28)47)44-33(49)20-8-3-2-4-9-20/h2-5,8-11,18-19,23-26,29-30,34-35H,6-7,14-17H2,1H3,(H,41,42,44,49)/t23-,24-,25-,26-,29-,30-,34-,35?,62?,63?/m1/s1
InChIKeyMATIINMAPGQYPE-BZYVHLGVSA-N
MW914.67 g/mol
LogP4.68
Rot. Bonds11

About methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate

methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate (PubChem CID 142556994) has the molecular formula C36H34F2N10O13P2 and a molecular weight of 914.67 g/mol. Its IUPAC name is methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
PubChem CID142556994
Molecular FormulaC36H34F2N10O13P2
Molecular Weight914.67 g/mol
Exact Mass914.18
IUPAC Namemethyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2C1O[C@@H]2COP(=O)(OCCC#N)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(=O)(OCCC#N)O[C@H]2[C@H]1F
InChIInChI=1S/C36H34F2N10O13P2/c1-53-36(50)21-10-5-11-22-27(21)45-46-48(22)35-26(38)30-24(59-35)17-57-62(51,54-14-6-12-39)60-29-23(16-56-63(52,61-30)55-15-7-13-40)58-34(25(29)37)47-19-43-28-31(41-18-42-32(28)47)44-33(49)20-8-3-2-4-9-20/h2-5,8-11,18-19,23-26,29-30,34-35H,6-7,14-17H2,1H3,(H,41,42,44,49)/t23-,24-,25-,26-,29-,30-,34-,35?,62?,63?/m1/s1
InChIKeyMATIINMAPGQYPE-BZYVHLGVSA-N
XLogP4.68
TPSA285.27 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate with MolForge

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Related Compounds

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methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate
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[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate
CID 137452441

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate (CID 142556994) is methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2C1O[C@@H]2COP(=O)(OCCC#N)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(=O)(OCCC#N)O[C@H]2[C@H]1F.
What is the InChIKey of methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?
The InChIKey is MATIINMAPGQYPE-BZYVHLGVSA-N. The full InChI is InChI=1S/C36H34F2N10O13P2/c1-53-36(50)21-10-5-11-22-27(21)45-46-48(22)35-26(38)30-24(59-35)17-57-62(51,54-14-6-12-39)60-29-23(16-56-63(52,61-30)55-15-7-13-40)58-34(25(29)37)47-19-43-28-31(41-18-42-32(28)47)44-33(49)20-8-3-2-4-9-20/h2-5,8-11,18-19,23-26,29-30,34-35H,6-7,14-17H2,1H3,(H,41,42,44,49)/t23-,24-,25-,26-,29-,30-,34-,35?,62?,63?/m1/s1.
What are the key properties of methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?
methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate has a molecular weight of 914.67 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,6R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 142556994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).