(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

C45H58F2N10O13P2S — CID 163605491

IUPAC(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
SMILESCCCCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(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@H](F)[C@@H]3O2)cc1)C(C)C
InChIInChI=1S/C45H58F2N10O13P2S/c1-5-6-7-8-9-10-28(58)16-29(24(2)3)42(60)55-25(4)30(59)15-26-11-13-27(14-12-26)19-73-72(64)66-18-32-37(33(46)44(68-32)56-22-53-35-39(48)49-20-50-40(35)56)69-71(62,63)65-17-31-38(70-72)34(47)45(67-31)57-23-54-36-41(57)51-21-52-43(36)61/h11-14,20-25,29,31-34,37-38,44-45H,5-10,15-19H2,1-4H3,(H,55,60)(H,62,63)(H2,48,49,50)(H,51,52,61)/t25-,29-,31+,32+,33+,34+,37+,38+,44+,45+,72?/m0/s1
InChIKeyIZDPJQJBMIOEQR-ABWPOPKFSA-N
MW1079.03 g/mol
LogP6.18
Rot. Bonds19

About (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

(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 (PubChem CID 163605491) has the molecular formula C45H58F2N10O13P2S and a molecular weight of 1079.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163605491
Molecular FormulaC45H58F2N10O13P2S
Molecular Weight1079.03 g/mol
Exact Mass1078.33
IUPAC Name(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
SMILESCCCCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(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@H](F)[C@@H]3O2)cc1)C(C)C
InChIInChI=1S/C45H58F2N10O13P2S/c1-5-6-7-8-9-10-28(58)16-29(24(2)3)42(60)55-25(4)30(59)15-26-11-13-27(14-12-26)19-73-72(64)66-18-32-37(33(46)44(68-32)56-22-53-35-39(48)49-20-50-40(35)56)69-71(62,63)65-17-31-38(70-72)34(47)45(67-31)57-23-54-36-41(57)51-21-52-43(36)61/h11-14,20-25,29,31-34,37-38,44-45H,5-10,15-19H2,1-4H3,(H,55,60)(H,62,63)(H2,48,49,50)(H,51,52,61)/t25-,29-,31+,32+,33+,34+,37+,38+,44+,45+,72?/m0/s1
InChIKeyIZDPJQJBMIOEQR-ABWPOPKFSA-N
XLogP6.18
TPSA306.18 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.03
LogP ≤ 56.18
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 (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 with MolForge

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Related Compounds

(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
N-[(2S)-1-[[(2S)-1-[4-[[(1R,5R,7R,8R,9R,14R,16R,17S)-7-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-2-oxo-16-(6-oxo-1H-purin-9-yl)-11-sulfanylidene-3,6,10,12,15-pentaoxa-2λ5,11λ5-diphosphatricyclo[12.3.0.05,9]heptadecan-2-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 174099094
(2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 153234482
[(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
[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
[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
[(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
[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate
CID 161447609
[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium
CID 160959344
[(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
[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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(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@H](F)[C@@H]3O2)cc1)C(C)C.
What is the InChIKey of (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?
The InChIKey is IZDPJQJBMIOEQR-ABWPOPKFSA-N. The full InChI is InChI=1S/C45H58F2N10O13P2S/c1-5-6-7-8-9-10-28(58)16-29(24(2)3)42(60)55-25(4)30(59)15-26-11-13-27(14-12-26)19-73-72(64)66-18-32-37(33(46)44(68-32)56-22-53-35-39(48)49-20-50-40(35)56)69-71(62,63)65-17-31-38(70-72)34(47)45(67-31)57-23-54-36-41(57)51-21-52-43(36)61/h11-14,20-25,29,31-34,37-38,44-45H,5-10,15-19H2,1-4H3,(H,55,60)(H,62,63)(H2,48,49,50)(H,51,52,61)/t25-,29-,31+,32+,33+,34+,37+,38+,44+,45+,72?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1079.03 g/mol, XLogP of 6.18, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163605491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).