3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one

C67H72F2N26O29P6S7 — CID 160981432

IUPAC3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ccnc2c1ncn2[C@@H]1S[C@@H]2COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ccnc2c1nnn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=O)n5ccnc45)[C@H](OP(O)(=S)OC[C@H]2O1)[C@@H]3O
InChIInChI=1S/C23H24FN9O10P2S2.C23H24FN9O9P2S3.C21H24N8O10P2S2/c24-12-16-11(41-21(12)32-7-28-13-9(25)1-2-26-18(13)32)6-39-45(37,47)43-17-15(34)10(5-38-44(36,46)42-16)40-22(17)33-8-29-14-19(33)30-23-27-3-4-31(23)20(14)35;24-12-10-5-38-43(36,45)41-16-11(47-22(15(16)34)33-8-28-13-9(25)1-2-26-18(13)33)6-39-44(37,46)42-17(12)21(40-10)32-7-29-14-19(32)30-23-27-3-4-31(23)20(14)35;22-10-1-3-23-19-16(10)25-26-29(19)15-7-11-12(36-15)8-34-41(33,43)39-18-17(31)13(9-35-40(32,42)38-11)37-20(18)28-5-2-14(30)27-6-4-24-21(27)28/h1-4,7-8,10-12,15-17,21-22,34H,5-6H2,(H2,25,26)(H,27,30)(H,36,46)(H,37,47);1-4,7-8,10-12,15-17,21-22,34H,5-6H2,(H2,25,26)(H,27,30)(H,36,45)(H,37,46);1-6,11-13,15,17-18,20,31H,7-9H2,(H2,22,23)(H,32,42)(H,33,43)/t10-,11-,12+,15-,16-,17-,21-,22-,44?,45?;10-,11-,12-,15-,16-,17-,21-,22-,43?,44?;11-,12+,13+,15+,17+,18+,20+,40?,41?/m110/s1
InChIKeySZOKLBRMNUNPDW-MQUOFDIZSA-N
MW2153.78 g/mol
LogP1.54
Rot. Bonds6

About 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one

3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one (PubChem CID 160981432) has the molecular formula C67H72F2N26O29P6S7 and a molecular weight of 2153.78 g/mol. Its IUPAC name is 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one
PubChem CID160981432
Molecular FormulaC67H72F2N26O29P6S7
Molecular Weight2153.78 g/mol
Exact Mass2152.14
IUPAC Name3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ccnc2c1ncn2[C@@H]1S[C@@H]2COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ccnc2c1nnn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=O)n5ccnc45)[C@H](OP(O)(=S)OC[C@H]2O1)[C@@H]3O
InChIInChI=1S/C23H24FN9O10P2S2.C23H24FN9O9P2S3.C21H24N8O10P2S2/c24-12-16-11(41-21(12)32-7-28-13-9(25)1-2-26-18(13)32)6-39-45(37,47)43-17-15(34)10(5-38-44(36,46)42-16)40-22(17)33-8-29-14-19(33)30-23-27-3-4-31(23)20(14)35;24-12-10-5-38-43(36,45)41-16-11(47-22(15(16)34)33-8-28-13-9(25)1-2-26-18(13)33)6-39-44(37,46)42-17(12)21(40-10)32-7-29-14-19(32)30-23-27-3-4-31(23)20(14)35;22-10-1-3-23-19-16(10)25-26-29(19)15-7-11-12(36-15)8-34-41(33,43)39-18-17(31)13(9-35-40(32,42)38-11)37-20(18)28-5-2-14(30)27-6-4-24-21(27)28/h1-4,7-8,10-12,15-17,21-22,34H,5-6H2,(H2,25,26)(H,27,30)(H,36,46)(H,37,47);1-4,7-8,10-12,15-17,21-22,34H,5-6H2,(H2,25,26)(H,27,30)(H,36,45)(H,37,46);1-6,11-13,15,17-18,20,31H,7-9H2,(H2,22,23)(H,32,42)(H,33,43)/t10-,11-,12+,15-,16-,17-,21-,22-,44?,45?;10-,11-,12-,15-,16-,17-,21-,22-,43?,44?;11-,12+,13+,15+,17+,18+,20+,40?,41?/m110/s1
InChIKeySZOKLBRMNUNPDW-MQUOFDIZSA-N
XLogP1.54
TPSA694.16 Ų
H-Bond Donors14
H-Bond Acceptors54
Rotatable Bonds6
Heavy Atoms137
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002153.78
LogP ≤ 51.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one (CID 160981432) is 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one is Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ccnc2c1ncn2[C@@H]1S[C@@H]2COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ccnc2c1nnn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=O)n5ccnc45)[C@H](OP(O)(=S)OC[C@H]2O1)[C@@H]3O.
What is the InChIKey of 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is SZOKLBRMNUNPDW-MQUOFDIZSA-N. The full InChI is InChI=1S/C23H24FN9O10P2S2.C23H24FN9O9P2S3.C21H24N8O10P2S2/c24-12-16-11(41-21(12)32-7-28-13-9(25)1-2-26-18(13)32)6-39-45(37,47)43-17-15(34)10(5-38-44(36,46)42-16)40-22(17)33-8-29-14-19(33)30-23-27-3-4-31(23)20(14)35;24-12-10-5-38-43(36,45)41-16-11(47-22(15(16)34)33-8-28-13-9(25)1-2-26-18(13)33)6-39-44(37,46)42-17(12)21(40-10)32-7-29-14-19(32)30-23-27-3-4-31(23)20(14)35;22-10-1-3-23-19-16(10)25-26-29(19)15-7-11-12(36-15)8-34-41(33,43)39-18-17(31)13(9-35-40(32,42)38-11)37-20(18)28-5-2-14(30)27-6-4-24-21(27)28/h1-4,7-8,10-12,15-17,21-22,34H,5-6H2,(H2,25,26)(H,27,30)(H,36,46)(H,37,47);1-4,7-8,10-12,15-17,21-22,34H,5-6H2,(H2,25,26)(H,27,30)(H,36,45)(H,37,46);1-6,11-13,15,17-18,20,31H,7-9H2,(H2,22,23)(H,32,42)(H,33,43)/t10-,11-,12+,15-,16-,17-,21-,22-,44?,45?;10-,11-,12-,15-,16-,17-,21-,22-,43?,44?;11-,12+,13+,15+,17+,18+,20+,40?,41?/m110/s1.
What are the key properties of 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 2153.78 g/mol, XLogP of 1.54, 6 rotatable bonds, 14 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-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]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-7-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one;8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 160981432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).