[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate

C55H76FN9O16P2S — CID 163585950

IUPAC[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCC(=O)Cc1cc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O2)ccc1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C55H76FN9O16P2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(68)23-37-22-36(20-21-39(37)78-55-48(75-35(5)67)33(3)32(2)47(79-55)34(4)66)27-84-83(72)74-26-42-49(44(56)54(77-42)65-31-62-45-50(57)58-28-59-51(45)65)81-82(70,71)73-25-41-40(80-83)24-43(76-41)64-30-63-46-52(64)60-29-61-53(46)69/h20-22,28-33,40-44,47-49,54-55H,6-19,23-27H2,1-5H3,(H,70,71)(H2,57,58,59)(H,60,61,69)/t32-,33-,40-,41+,42+,43+,44+,47?,48?,49+,54+,55+,83?/m0/s1
InChIKeyGLMCMTZQVDRTPM-ZLNCNDQJSA-N
MW1232.27 g/mol
LogP9.51
Rot. Bonds25

About [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 163585950) has the molecular formula C55H76FN9O16P2S and a molecular weight of 1232.27 g/mol. Its IUPAC name is [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate
PubChem CID163585950
Molecular FormulaC55H76FN9O16P2S
Molecular Weight1232.27 g/mol
Exact Mass1231.46
IUPAC Name[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCC(=O)Cc1cc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O2)ccc1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C55H76FN9O16P2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(68)23-37-22-36(20-21-39(37)78-55-48(75-35(5)67)33(3)32(2)47(79-55)34(4)66)27-84-83(72)74-26-42-49(44(56)54(77-42)65-31-62-45-50(57)58-28-59-51(45)65)81-82(70,71)73-25-41-40(80-83)24-43(76-41)64-30-63-46-52(64)60-29-61-53(46)69/h20-22,28-33,40-44,47-49,54-55H,6-19,23-27H2,1-5H3,(H,70,71)(H2,57,58,59)(H,60,61,69)/t32-,33-,40-,41+,42+,43+,44+,47?,48?,49+,54+,55+,83?/m0/s1
InChIKeyGLMCMTZQVDRTPM-ZLNCNDQJSA-N
XLogP9.51
TPSA321.84 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.27
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate
CID 163688376
[(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate
CID 163887856
(2S)-N-[(2S)-4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl]-3-oxobutan-2-yl]-4-oxo-2-propan-2-ylundecanamide
CID 163605491
(2S)-N-[(2S)-4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl]-3-oxobutan-2-yl]-4-oxo-2-propan-2-ylnonadecanamide
CID 163448047
9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 148776797
[4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] nonanoate
CID 170261425
1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 170220388
[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
CID 162391157
[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate
CID 162391168
9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;9-[(1S,9R,10R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 158831247
[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate
CID 153426168
9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 174009229

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate (CID 163585950) is [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate is CCCCCCCCCCCCCCCC(=O)Cc1cc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O2)ccc1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is GLMCMTZQVDRTPM-ZLNCNDQJSA-N. The full InChI is InChI=1S/C55H76FN9O16P2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(68)23-37-22-36(20-21-39(37)78-55-48(75-35(5)67)33(3)32(2)47(79-55)34(4)66)27-84-83(72)74-26-42-49(44(56)54(77-42)65-31-62-45-50(57)58-28-59-51(45)65)81-82(70,71)73-25-41-40(80-83)24-43(76-41)64-30-63-46-52(64)60-29-61-53(46)69/h20-22,28-33,40-44,47-49,54-55H,6-19,23-27H2,1-5H3,(H,70,71)(H2,57,58,59)(H,60,61,69)/t32-,33-,40-,41+,42+,43+,44+,47?,48?,49+,54+,55+,83?/m0/s1.
What are the key properties of [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate?
[(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1232.27 g/mol, XLogP of 9.51, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-6-acetyl-2-[4-[[(1S,6R,8R,9R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-(2-oxoheptadecyl)phenoxy]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 163585950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).