(2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C52H57F2N11O24P2S — CID 138461647

IUPAC(2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)Nc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6ccc(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3F)cc2)ccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C52H57F2N11O24P2S/c53-36-42-30(21-83-91(80,92)89-43-29(20-82-90(78,79)88-42)84-47(37(43)54)64-17-14-33(68)62-51(64)76)85-48(36)65-23-58-38-45(56-22-57-46(38)65)59-25-6-8-26(9-7-25)60-52(77)81-19-24-5-10-28(86-50-41(73)39(71)40(72)44(87-50)49(74)75)27(18-24)61-32(67)13-15-55-31(66)4-2-1-3-16-63-34(69)11-12-35(63)70/h5-12,14,17-18,22-23,29-30,36-37,39-44,47-48,50,71-73H,1-4,13,15-16,19-21H2,(H,55,66)(H,60,77)(H,61,67)(H,74,75)(H,78,79)(H,80,92)(H,56,57,59)(H,62,68,76)/t29-,30-,36-,37-,39-,40-,41+,42-,43-,44-,47-,48-,50+,91?/m1/s1
InChIKeyDFBSLMUPOQIMKP-UKNVTJGFSA-N
MW1352.09 g/mol
LogP0.68
Rot. Bonds20

About (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138461647) has the molecular formula C52H57F2N11O24P2S and a molecular weight of 1352.09 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138461647
Molecular FormulaC52H57F2N11O24P2S
Molecular Weight1352.09 g/mol
Exact Mass1351.27
IUPAC Name(2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)Nc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6ccc(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3F)cc2)ccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C52H57F2N11O24P2S/c53-36-42-30(21-83-91(80,92)89-43-29(20-82-90(78,79)88-42)84-47(37(43)54)64-17-14-33(68)62-51(64)76)85-48(36)65-23-58-38-45(56-22-57-46(38)65)59-25-6-8-26(9-7-25)60-52(77)81-19-24-5-10-28(86-50-41(73)39(71)40(72)44(87-50)49(74)75)27(18-24)61-32(67)13-15-55-31(66)4-2-1-3-16-63-34(69)11-12-35(63)70/h5-12,14,17-18,22-23,29-30,36-37,39-44,47-48,50,71-73H,1-4,13,15-16,19-21H2,(H,55,66)(H,60,77)(H,61,67)(H,74,75)(H,78,79)(H,80,92)(H,56,57,59)(H,62,68,76)/t29-,30-,36-,37-,39-,40-,41+,42-,43-,44-,47-,48-,50+,91?/m1/s1
InChIKeyDFBSLMUPOQIMKP-UKNVTJGFSA-N
XLogP0.68
TPSA473.76 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.09
LogP ≤ 50.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138461647) is (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)Nc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6ccc(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3F)cc2)ccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DFBSLMUPOQIMKP-UKNVTJGFSA-N. The full InChI is InChI=1S/C52H57F2N11O24P2S/c53-36-42-30(21-83-91(80,92)89-43-29(20-82-90(78,79)88-42)84-47(37(43)54)64-17-14-33(68)62-51(64)76)85-48(36)65-23-58-38-45(56-22-57-46(38)65)59-25-6-8-26(9-7-25)60-52(77)81-19-24-5-10-28(86-50-41(73)39(71)40(72)44(87-50)49(74)75)27(18-24)61-32(67)13-15-55-31(66)4-2-1-3-16-63-34(69)11-12-35(63)70/h5-12,14,17-18,22-23,29-30,36-37,39-44,47-48,50,71-73H,1-4,13,15-16,19-21H2,(H,55,66)(H,60,77)(H,61,67)(H,74,75)(H,78,79)(H,80,92)(H,56,57,59)(H,62,68,76)/t29-,30-,36-,37-,39-,40-,41+,42-,43-,44-,47-,48-,50+,91?/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1352.09 g/mol, XLogP of 0.68, 20 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-[4-[[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-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]purin-6-yl]amino]phenyl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).