(2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C41H51F4N11O21P2 — CID 159068769

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1c(F)c(F)c(OC(=O)CCOCCOCCOCCOCCOCCC(=O)NC2[C@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(=O)(O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)c(F)c1F
InChIInChI=1S/C41H51F4N11O21P2/c1-18-23(42)25(44)33(26(45)24(18)43)75-22(58)3-5-67-7-9-69-11-13-70-12-10-68-8-6-66-4-2-21(57)50-27-31-19(73-38(27)55-16-48-28-34(55)51-40(46)53-36(28)60)14-71-79(64,65)77-32-20(15-72-78(62,63)76-31)74-39(30(32)59)56-17-49-29-35(56)52-41(47)54-37(29)61/h16-17,19-20,27,30-32,38-39,59H,2-15H2,1H3,(H,50,57)(H,62,63)(H,64,65)(H3,46,51,53,60)(H3,47,52,54,61)/t19-,20-,27?,30?,31+,32+,38-,39-/m1/s1
InChIKeyJZJMZPWYYITQOG-NDUYDSKASA-N
MW1171.85 g/mol
LogP-0.59
Rot. Bonds22

About (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 159068769) has the molecular formula C41H51F4N11O21P2 and a molecular weight of 1171.85 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID159068769
Molecular FormulaC41H51F4N11O21P2
Molecular Weight1171.85 g/mol
Exact Mass1171.27
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1c(F)c(F)c(OC(=O)CCOCCOCCOCCOCCOCCC(=O)NC2[C@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(=O)(O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)c(F)c1F
InChIInChI=1S/C41H51F4N11O21P2/c1-18-23(42)25(44)33(26(45)24(18)43)75-22(58)3-5-67-7-9-69-11-13-70-12-10-68-8-6-66-4-2-21(57)50-27-31-19(73-38(27)55-16-48-28-34(55)51-40(46)53-36(28)60)14-71-79(64,65)77-32-20(15-72-78(62,63)76-31)74-39(30(32)59)56-17-49-29-35(56)52-41(47)54-37(29)61/h16-17,19-20,27,30-32,38-39,59H,2-15H2,1H3,(H,50,57)(H,62,63)(H,64,65)(H3,46,51,53,60)(H3,47,52,54,61)/t19-,20-,27?,30?,31+,32+,38-,39-/m1/s1
InChIKeyJZJMZPWYYITQOG-NDUYDSKASA-N
XLogP-0.59
TPSA430.94 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.85
LogP ≤ 5-0.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate
CID 137227600
(2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate
CID 158435962
5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid
CID 158631824
2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137227607
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-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 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-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 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-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 136503951
Cyclic di-GMP sodium
CID 166450463
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-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 135961791
2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-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 136654150
2-amino-9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-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 136607315
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-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 135961744

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 159068769) is (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1c(F)c(F)c(OC(=O)CCOCCOCCOCCOCCOCCC(=O)NC2[C@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(=O)(O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is JZJMZPWYYITQOG-NDUYDSKASA-N. The full InChI is InChI=1S/C41H51F4N11O21P2/c1-18-23(42)25(44)33(26(45)24(18)43)75-22(58)3-5-67-7-9-69-11-13-70-12-10-68-8-6-66-4-2-21(57)50-27-31-19(73-38(27)55-16-48-28-34(55)51-40(46)53-36(28)60)14-71-79(64,65)77-32-20(15-72-78(62,63)76-31)74-39(30(32)59)56-17-49-29-35(56)52-41(47)54-37(29)61/h16-17,19-20,27,30-32,38-39,59H,2-15H2,1H3,(H,50,57)(H,62,63)(H,64,65)(H3,46,51,53,60)(H3,47,52,54,61)/t19-,20-,27?,30?,31+,32+,38-,39-/m1/s1.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1171.85 g/mol, XLogP of -0.59, 22 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl) 3-[2-[2-[2-[2-[3-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 159068769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).