(1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide

C25H27F2N9O8P2S2 — CID 167598503

IUPAC(1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
SMILESO=P1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2OC([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CCc1ncnc2c1ncn23
InChIInChI=1S/C25H27F2N9O8P2S2/c26-15-19-13-6-39-46(38,48)44-20-14(7-40-45(37,47)43-19)42-25(16(20)27)36-11-34-18-21(30-9-32-23(18)36)28-5-3-1-2-4-12-17-22(31-8-29-12)35(10-33-17)24(15)41-13/h1,3,8-11,13-16,19-20,24-25H,2,4-7H2,(H,37,47)(H,38,48)(H,28,30,32)/b3-1+/t13-,14-,15-,16-,19-,20-,24-,25?,45?,46?/m1/s1
InChIKeyJKBYLWJJMZTNOR-JUZNUSTOSA-N
MW745.62 g/mol
LogP3.12
Rot. Bonds

About (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide

(1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide (PubChem CID 167598503) has the molecular formula C25H27F2N9O8P2S2 and a molecular weight of 745.62 g/mol. Its IUPAC name is (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide.

Molecular Properties

Compound Name(1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
PubChem CID167598503
Molecular FormulaC25H27F2N9O8P2S2
Molecular Weight745.62 g/mol
Exact Mass745.09
IUPAC Name(1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
SMILESO=P1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2OC([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CCc1ncnc2c1ncn23
InChIInChI=1S/C25H27F2N9O8P2S2/c26-15-19-13-6-39-46(38,48)44-20-14(7-40-45(37,47)43-19)42-25(16(20)27)36-11-34-18-21(30-9-32-23(18)36)28-5-3-1-2-4-12-17-22(31-8-29-12)35(10-33-17)24(15)41-13/h1,3,8-11,13-16,19-20,24-25H,2,4-7H2,(H,37,47)(H,38,48)(H,28,30,32)/b3-1+/t13-,14-,15-,16-,19-,20-,24-,25?,45?,46?/m1/s1
InChIKeyJKBYLWJJMZTNOR-JUZNUSTOSA-N
XLogP3.12
TPSA191.91 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.62
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide with MolForge

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Related Compounds

(1R,3R,15E,29R,30R,31R,36R,37R)-29-fluoro-40-hydroxy-34-oxo-34-sulfanyl-40-sulfanylidene-2,33,35,39,41,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,40λ5-diphosphaoctacyclo[28.7.4.128,31.03,36.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaen-37-ol
CID 153278301
(3R,15E,28R,30R,31R)-29,41-difluoro-34,39-dihydroxy-34,39-bis(sulfanylidene)-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene
CID 162416236
(1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,19(24),20,22,25-octaene-15,16-diol
CID 153278310
(1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
CID 153278306
9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162200569
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846
(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 164968928
2-amino-9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 162334678
(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
CID 147203794
(1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 138569277
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137239742

Frequently Asked Questions

What is the IUPAC name of (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?
The IUPAC name of (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide (CID 167598503) is (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide.
What is the SMILES notation for (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?
The canonical SMILES for (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide is O=P1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2OC([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CCc1ncnc2c1ncn23.
What is the InChIKey of (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?
The InChIKey is JKBYLWJJMZTNOR-JUZNUSTOSA-N. The full InChI is InChI=1S/C25H27F2N9O8P2S2/c26-15-19-13-6-39-46(38,48)44-20-14(7-40-45(37,47)43-19)42-25(16(20)27)36-11-34-18-21(30-9-32-23(18)36)28-5-3-1-2-4-12-17-22(31-8-29-12)35(10-33-17)24(15)41-13/h1,3,8-11,13-16,19-20,24-25H,2,4-7H2,(H,37,47)(H,38,48)(H,28,30,32)/b3-1+/t13-,14-,15-,16-,19-,20-,24-,25?,45?,46?/m1/s1.
What are the key properties of (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?
(1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide has a molecular weight of 745.62 g/mol, XLogP of 3.12, 0 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,20,22,25,27-nonaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide is sourced from PubChem (CID 167598503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).