[4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate

C41H41F2N9O16P2S2 — CID 166508407

IUPAC[4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4C3O[C@@H]4COP(O)(=S)OC5[C@H](n6cc(F)c7c(=O)[nH]cnc76)O[C@H](COP(=O)(S)O[C@H]4[C@H]3F)[C@H]5O)cc2)cc1
InChIInChI=1S/C41H41F2N9O16P2S2/c1-20-3-7-22(8-4-20)39(55)64-23-9-5-21(6-10-23)14-61-41(57)50(2)11-12-60-40(56)49-33-29-35(46-17-44-33)52(19-48-29)37-28(43)31-26(66-37)16-63-70(59,72)68-32-30(53)25(15-62-69(58,71)67-31)65-38(32)51-13-24(42)27-34(51)45-18-47-36(27)54/h3-10,13,17-19,25-26,28,30-32,37-38,53H,11-12,14-16H2,1-2H3,(H,58,71)(H,59,72)(H,45,47,54)(H,44,46,49,56)/t25-,26-,28-,30-,31-,32?,37?,38-,69?,70?/m1/s1
InChIKeyQMFFMDFWVBLHER-JSCVIMSCSA-N
MW1079.90 g/mol
LogP4.61
Rot. Bonds10

About [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate

[4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate (PubChem CID 166508407) has the molecular formula C41H41F2N9O16P2S2 and a molecular weight of 1079.90 g/mol. Its IUPAC name is [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate
PubChem CID166508407
Molecular FormulaC41H41F2N9O16P2S2
Molecular Weight1079.90 g/mol
Exact Mass1079.16
IUPAC Name[4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4C3O[C@@H]4COP(O)(=S)OC5[C@H](n6cc(F)c7c(=O)[nH]cnc76)O[C@H](COP(=O)(S)O[C@H]4[C@H]3F)[C@H]5O)cc2)cc1
InChIInChI=1S/C41H41F2N9O16P2S2/c1-20-3-7-22(8-4-20)39(55)64-23-9-5-21(6-10-23)14-61-41(57)50(2)11-12-60-40(56)49-33-29-35(46-17-44-33)52(19-48-29)37-28(43)31-26(66-37)16-63-70(59,72)68-32-30(53)25(15-62-69(58,71)67-31)65-38(32)51-13-24(42)27-34(51)45-18-47-36(27)54/h3-10,13,17-19,25-26,28,30-32,37-38,53H,11-12,14-16H2,1-2H3,(H,58,71)(H,59,72)(H,45,47,54)(H,44,46,49,56)/t25-,26-,28-,30-,31-,32?,37?,38-,69?,70?/m1/s1
InChIKeyQMFFMDFWVBLHER-JSCVIMSCSA-N
XLogP4.61
TPSA301.36 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.90
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate (CID 166508407) is [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4C3O[C@@H]4COP(O)(=S)OC5[C@H](n6cc(F)c7c(=O)[nH]cnc76)O[C@H](COP(=O)(S)O[C@H]4[C@H]3F)[C@H]5O)cc2)cc1.
What is the InChIKey of [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
The InChIKey is QMFFMDFWVBLHER-JSCVIMSCSA-N. The full InChI is InChI=1S/C41H41F2N9O16P2S2/c1-20-3-7-22(8-4-20)39(55)64-23-9-5-21(6-10-23)14-61-41(57)50(2)11-12-60-40(56)49-33-29-35(46-17-44-33)52(19-48-29)37-28(43)31-26(66-37)16-63-70(59,72)68-32-30(53)25(15-62-69(58,71)67-31)65-38(32)51-13-24(42)27-34(51)45-18-47-36(27)54/h3-10,13,17-19,25-26,28,30-32,37-38,53H,11-12,14-16H2,1-2H3,(H,58,71)(H,59,72)(H,45,47,54)(H,44,46,49,56)/t25-,26-,28-,30-,31-,32?,37?,38-,69?,70?/m1/s1.
What are the key properties of [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
[4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate has a molecular weight of 1079.90 g/mol, XLogP of 4.61, 10 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[9-[(6R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 166508407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).