[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate

C31H33FN14O11P2S2 — CID 155613918

IUPAC[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate
SMILES[N-]=[N+]=NCCCNC(=O)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C31H33FN14O11P2S2/c32-18-21-16(53-29(18)45-13-40-19-24(33)36-11-38-26(19)45)9-51-59(50,61)57-22-17(10-52-58(49,60)56-21)54-30(23(22)55-31(48)35-7-4-8-42-44-34)46-14-41-20-25(37-12-39-27(20)46)43-28(47)15-5-2-1-3-6-15/h1-3,5-6,11-14,16-18,21-23,29-30H,4,7-10H2,(H,35,48)(H,49,60)(H,50,61)(H2,33,36,38)(H,37,39,43,47)/t16-,17-,18-,21-,22-,23-,29-,30-,58?,59?/m1/s1
InChIKeyYIQUWOXLTYGTGA-APWBMXJYSA-N
MW922.77 g/mol
LogP3.50
Rot. Bonds9

About [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate

[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate (PubChem CID 155613918) has the molecular formula C31H33FN14O11P2S2 and a molecular weight of 922.77 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate.

Molecular Properties

Compound Name[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate
PubChem CID155613918
Molecular FormulaC31H33FN14O11P2S2
Molecular Weight922.77 g/mol
Exact Mass922.14
IUPAC Name[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate
SMILES[N-]=[N+]=NCCCNC(=O)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C31H33FN14O11P2S2/c32-18-21-16(53-29(18)45-13-40-19-24(33)36-11-38-26(19)45)9-51-59(50,61)57-22-17(10-52-58(49,60)56-21)54-30(23(22)55-31(48)35-7-4-8-42-44-34)46-14-41-20-25(37-12-39-27(20)46)43-28(47)15-5-2-1-3-6-15/h1-3,5-6,11-14,16-18,21-23,29-30H,4,7-10H2,(H,35,48)(H,49,60)(H,50,61)(H2,33,36,38)(H,37,39,43,47)/t16-,17-,18-,21-,22-,23-,29-,30-,58?,59?/m1/s1
InChIKeyYIQUWOXLTYGTGA-APWBMXJYSA-N
XLogP3.50
TPSA322.09 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.77
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate?
The IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate (CID 155613918) is [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate.
What is the SMILES notation for [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate?
The canonical SMILES for [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate is [N-]=[N+]=NCCCNC(=O)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate?
The InChIKey is YIQUWOXLTYGTGA-APWBMXJYSA-N. The full InChI is InChI=1S/C31H33FN14O11P2S2/c32-18-21-16(53-29(18)45-13-40-19-24(33)36-11-38-26(19)45)9-51-59(50,61)57-22-17(10-52-58(49,60)56-21)54-30(23(22)55-31(48)35-7-4-8-42-44-34)46-14-41-20-25(37-12-39-27(20)46)43-28(47)15-5-2-1-3-6-15/h1-3,5-6,11-14,16-18,21-23,29-30H,4,7-10H2,(H,35,48)(H,49,60)(H,50,61)(H2,33,36,38)(H,37,39,43,47)/t16-,17-,18-,21-,22-,23-,29-,30-,58?,59?/m1/s1.
What are the key properties of [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate?
[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate has a molecular weight of 922.77 g/mol, XLogP of 3.50, 9 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate is sourced from PubChem (CID 155613918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).