methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate

C34H34FN9O10P2S2 — CID 137452432

IUPACmethyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1C[C@@H]2COP(=S)(OCCC#N)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)OC[C@H]21
InChIInChI=1S/C34H34FN9O10P2S2/c1-48-34(46)21-9-5-10-23-27(21)41-42-44(23)24-13-20-14-52-56(58,49-12-6-11-36)54-29-25(16-51-55(47,57)50-15-22(20)24)53-33(26(29)35)43-18-39-28-30(37-17-38-31(28)43)40-32(45)19-7-3-2-4-8-19/h2-5,7-10,17-18,20,22,24-26,29,33H,6,12-16H2,1H3,(H,47,57)(H,37,38,40,45)/t20-,22-,24-,25-,26-,29-,33-,55?,56?/m1/s1
InChIKeyNHBOHFCMJAHIAU-KDDYKVDTSA-N
MW873.78 g/mol
LogP4.54
Rot. Bonds8

About methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate

methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate (PubChem CID 137452432) has the molecular formula C34H34FN9O10P2S2 and a molecular weight of 873.78 g/mol. Its IUPAC name is methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate
PubChem CID137452432
Molecular FormulaC34H34FN9O10P2S2
Molecular Weight873.78 g/mol
Exact Mass873.13
IUPAC Namemethyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1C[C@@H]2COP(=S)(OCCC#N)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)OC[C@H]21
InChIInChI=1S/C34H34FN9O10P2S2/c1-48-34(46)21-9-5-10-23-27(21)41-42-44(23)24-13-20-14-52-56(58,49-12-6-11-36)54-29-25(16-51-55(47,57)50-15-22(20)24)53-33(26(29)35)43-18-39-28-30(37-17-38-31(28)43)40-32(45)19-7-3-2-4-8-19/h2-5,7-10,17-18,20,22,24-26,29,33H,6,12-16H2,1H3,(H,47,57)(H,37,38,40,45)/t20-,22-,24-,25-,26-,29-,33-,55?,56?/m1/s1
InChIKeyNHBOHFCMJAHIAU-KDDYKVDTSA-N
XLogP4.54
TPSA229.11 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.78
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate (CID 137452432) is methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1C[C@@H]2COP(=S)(OCCC#N)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)OC[C@H]21.
What is the InChIKey of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate?
The InChIKey is NHBOHFCMJAHIAU-KDDYKVDTSA-N. The full InChI is InChI=1S/C34H34FN9O10P2S2/c1-48-34(46)21-9-5-10-23-27(21)41-42-44(23)24-13-20-14-52-56(58,49-12-6-11-36)54-29-25(16-51-55(47,57)50-15-22(20)24)53-33(26(29)35)43-18-39-28-30(37-17-38-31(28)43)40-32(45)19-7-3-2-4-8-19/h2-5,7-10,17-18,20,22,24-26,29,33H,6,12-16H2,1H3,(H,47,57)(H,37,38,40,45)/t20-,22-,24-,25-,26-,29-,33-,55?,56?/m1/s1.
What are the key properties of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate?
methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate has a molecular weight of 873.78 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 137452432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).