[(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

C38H43FN10O17P2S — CID 163688376

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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)C[C@@H]4O3)cc2[N+](=O)[O-])OC(C(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C38H43FN10O17P2S/c1-16-17(2)31(60-19(4)51)38(64-30(16)18(3)50)63-22-6-5-20(7-21(22)49(53)54)11-69-68(57)59-10-25-32(27(39)37(62-25)48-15-45-28-33(40)41-12-42-34(28)48)66-67(55,56)58-9-24-23(65-68)8-26(61-24)47-14-46-29-35(47)43-13-44-36(29)52/h5-7,12-17,23-27,30-32,37-38H,8-11H2,1-4H3,(H,55,56)(H2,40,41,42)(H,43,44,52)/t16-,17-,23-,24+,25+,26+,27+,30?,31?,32+,37+,38+,68?/m0/s1
InChIKeyJQWHEKXZQKYFML-LXCSBOLLSA-N
MW1024.83 g/mol
LogP3.83
Rot. Bonds10

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-nitrophenoxy]-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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 163688376) has the molecular formula C38H43FN10O17P2S and a molecular weight of 1024.83 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-nitrophenoxy]-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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate
PubChem CID163688376
Molecular FormulaC38H43FN10O17P2S
Molecular Weight1024.83 g/mol
Exact Mass1024.20
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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)C[C@@H]4O3)cc2[N+](=O)[O-])OC(C(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C38H43FN10O17P2S/c1-16-17(2)31(60-19(4)51)38(64-30(16)18(3)50)63-22-6-5-20(7-21(22)49(53)54)11-69-68(57)59-10-25-32(27(39)37(62-25)48-15-45-28-33(40)41-12-42-34(28)48)66-67(55,56)58-9-24-23(65-68)8-26(61-24)47-14-46-29-35(47)43-13-44-36(29)52/h5-7,12-17,23-27,30-32,37-38H,8-11H2,1-4H3,(H,55,56)(H2,40,41,42)(H,43,44,52)/t16-,17-,23-,24+,25+,26+,27+,30?,31?,32+,37+,38+,68?/m0/s1
InChIKeyJQWHEKXZQKYFML-LXCSBOLLSA-N
XLogP3.83
TPSA347.91 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.83
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate with MolForge

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Related Compounds

[(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
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
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
9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxido-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 148776796
(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
1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-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 174111120
1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
CID 159297630
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
9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one
CID 165076360
9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 166940945
[4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] propan-2-yl carbonate
CID 156573437

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-nitrophenoxy]-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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate (CID 163688376) 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-nitrophenoxy]-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-nitrophenoxy]-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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1[C@H](Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)C[C@@H]4O3)cc2[N+](=O)[O-])OC(C(C)=O)[C@@H](C)[C@@H]1C.
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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is JQWHEKXZQKYFML-LXCSBOLLSA-N. The full InChI is InChI=1S/C38H43FN10O17P2S/c1-16-17(2)31(60-19(4)51)38(64-30(16)18(3)50)63-22-6-5-20(7-21(22)49(53)54)11-69-68(57)59-10-25-32(27(39)37(62-25)48-15-45-28-33(40)41-12-42-34(28)48)66-67(55,56)58-9-24-23(65-68)8-26(61-24)47-14-46-29-35(47)43-13-44-36(29)52/h5-7,12-17,23-27,30-32,37-38H,8-11H2,1-4H3,(H,55,56)(H2,40,41,42)(H,43,44,52)/t16-,17-,23-,24+,25+,26+,27+,30?,31?,32+,37+,38+,68?/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-nitrophenoxy]-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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1024.83 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 25 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-nitrophenoxy]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 163688376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).