(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

C24H27FN10O9P2S2 — CID 153278301

IUPAC(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
SMILESO=P1(S)OC[C@H]2OC3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@H]([C@H](O1)[C@@H]2O)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23
InChIInChI=1S/C24H27FN10O9P2S2/c25-13-17-12-6-40-46(38,48)44-18-16(36)11(5-39-45(37,47)43-17)41-24(18)35-10-33-15-20(29-8-31-22(15)35)27-4-2-1-3-26-19-14-21(30-7-28-19)34(9-32-14)23(13)42-12/h1-2,7-13,16-18,23-24,36H,3-6H2,(H,37,47)(H,38,48)(H,26,28,30)(H,27,29,31)/b2-1+/t11-,12-,13-,16-,17-,18-,23?,24-,45?,46?/m1/s1
InChIKeyUXIGALICIJCOJR-FNKWQWRDSA-N
MW744.62 g/mol
LogP1.63
Rot. Bonds

About (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

(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 (PubChem CID 153278301) has the molecular formula C24H27FN10O9P2S2 and a molecular weight of 744.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153278301
Molecular FormulaC24H27FN10O9P2S2
Molecular Weight744.62 g/mol
Exact Mass744.09
IUPAC Name(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
SMILESO=P1(S)OC[C@H]2OC3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@H]([C@H](O1)[C@@H]2O)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23
InChIInChI=1S/C24H27FN10O9P2S2/c25-13-17-12-6-40-46(38,48)44-18-16(36)11(5-39-45(37,47)43-17)41-24(18)35-10-33-15-20(29-8-31-22(15)35)27-4-2-1-3-26-19-14-21(30-7-28-19)34(9-32-14)23(13)42-12/h1-2,7-13,16-18,23-24,36H,3-6H2,(H,37,47)(H,38,48)(H,26,28,30)(H,27,29,31)/b2-1+/t11-,12-,13-,16-,17-,18-,23?,24-,45?,46?/m1/s1
InChIKeyUXIGALICIJCOJR-FNKWQWRDSA-N
XLogP1.63
TPSA224.17 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.62
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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,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 with MolForge

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Related Compounds

(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,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
(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
(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
(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
(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
7-[8-(6-aminopurin-9-yl)-9-fluoro-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-17-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 172874964
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
5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 174010261
(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202883

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=P1(S)OC[C@H]2OC3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@H]([C@H](O1)[C@@H]2O)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23.
What is the InChIKey of (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?
The InChIKey is UXIGALICIJCOJR-FNKWQWRDSA-N. The full InChI is InChI=1S/C24H27FN10O9P2S2/c25-13-17-12-6-40-46(38,48)44-18-16(36)11(5-39-45(37,47)43-17)41-24(18)35-10-33-15-20(29-8-31-22(15)35)27-4-2-1-3-26-19-14-21(30-7-28-19)34(9-32-14)23(13)42-12/h1-2,7-13,16-18,23-24,36H,3-6H2,(H,37,47)(H,38,48)(H,26,28,30)(H,27,29,31)/b2-1+/t11-,12-,13-,16-,17-,18-,23?,24-,45?,46?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 744.62 g/mol, XLogP of 1.63, 0 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153278301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).