N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

C33H34F2N12O11P2S2 — CID 137102430

IUPACN-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(COP(=S)(OCCC#N)OC2[C@@H]3F)O[C@@H](n2nnc3c(NC(=O)c5ccccc5)ncnc32)[C@H]4F)c(=O)[nH]1
InChIInChI=1S/C33H34F2N12O11P2S2/c1-15(2)28(48)42-33-41-27-22(30(50)43-33)39-14-46(27)32-24-19(34)17(55-32)11-53-59(51,61)57-23-18(12-54-60(62,58-24)52-10-6-9-36)56-31(20(23)35)47-26-21(44-45-47)25(37-13-38-26)40-29(49)16-7-4-3-5-8-16/h3-5,7-8,13-15,17-20,23-24,31-32H,6,10-12H2,1-2H3,(H,51,61)(H,37,38,40,49)(H2,41,42,43,48,50)/t17-,18?,19-,20+,23-,24?,31-,32-,59?,60?/m1/s1
InChIKeyJMESLNCQGPNYIM-MGISAQFKSA-N
MW938.79 g/mol
LogP2.86
Rot. Bonds9

About N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (PubChem CID 137102430) has the molecular formula C33H34F2N12O11P2S2 and a molecular weight of 938.79 g/mol. Its IUPAC name is N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
PubChem CID137102430
Molecular FormulaC33H34F2N12O11P2S2
Molecular Weight938.79 g/mol
Exact Mass938.14
IUPAC NameN-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(COP(=S)(OCCC#N)OC2[C@@H]3F)O[C@@H](n2nnc3c(NC(=O)c5ccccc5)ncnc32)[C@H]4F)c(=O)[nH]1
InChIInChI=1S/C33H34F2N12O11P2S2/c1-15(2)28(48)42-33-41-27-22(30(50)43-33)39-14-46(27)32-24-19(34)17(55-32)11-53-59(51,61)57-23-18(12-54-60(62,58-24)52-10-6-9-36)56-31(20(23)35)47-26-21(44-45-47)25(37-13-38-26)40-29(49)16-7-4-3-5-8-16/h3-5,7-8,13-15,17-20,23-24,31-32H,6,10-12H2,1-2H3,(H,51,61)(H,37,38,40,49)(H2,41,42,43,48,50)/t17-,18?,19-,20+,23-,24?,31-,32-,59?,60?/m1/s1
InChIKeyJMESLNCQGPNYIM-MGISAQFKSA-N
XLogP2.86
TPSA286.89 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.79
LogP ≤ 52.86
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-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (CID 137102430) is N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(COP(=S)(OCCC#N)OC2[C@@H]3F)O[C@@H](n2nnc3c(NC(=O)c5ccccc5)ncnc32)[C@H]4F)c(=O)[nH]1.
What is the InChIKey of N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
The InChIKey is JMESLNCQGPNYIM-MGISAQFKSA-N. The full InChI is InChI=1S/C33H34F2N12O11P2S2/c1-15(2)28(48)42-33-41-27-22(30(50)43-33)39-14-46(27)32-24-19(34)17(55-32)11-53-59(51,61)57-23-18(12-54-60(62,58-24)52-10-6-9-36)56-31(20(23)35)47-26-21(44-45-47)25(37-13-38-26)40-29(49)16-7-4-3-5-8-16/h3-5,7-8,13-15,17-20,23-24,31-32H,6,10-12H2,1-2H3,(H,51,61)(H,37,38,40,49)(H2,41,42,43,48,50)/t17-,18?,19-,20+,23-,24?,31-,32-,59?,60?/m1/s1.
What are the key properties of N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide has a molecular weight of 938.79 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 137102430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).