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

C61H69F2N27O31P6S6 — CID 161420916

IUPAC5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C21H23FN8O11P2S2.C20H22FN9O10P2S2.C20H24N10O10P2S2/c22-10-14-9(39-19(10)29-5-25-11-7(31)1-2-24-16(11)29)4-37-43(35,45)41-15-13(32)8(3-36-42(34,44)40-14)38-20(15)30-6-26-12-17(30)27-21(23)28-18(12)33;21-11-14-10(38-19(11)30-15-12(27-28-30)8(31)1-2-23-15)5-36-41(33,43)39-9-3-7(4-35-42(34,44)40-14)37-18(9)29-6-24-13-16(29)25-20(22)26-17(13)32;21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(38-9)5-37-42(35,43)40-15-14(31)12(6-36-41(33,34)39-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h2,5-6,8-10,13-15,19-20,32H,1,3-4H2,(H,34,44)(H,35,45)(H3,23,27,28,33);2,6-7,9-11,14,18-19H,1,3-5H2,(H,33,43)(H,34,44)(H3,22,25,26,32);1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,43)(H3,22,25,26,32)/t8-,9-,10+,13-,14-,15-,19-,20-,42?,43?;7-,9+,10+,11-,14+,18+,19+,41?,42?;9-,10+,11-,12-,14-,15-,19-,42?/m101/s1
InChIKeyVWSLEKDRYWEAMI-PVGHUXRASA-N
MW2092.62 g/mol
LogP-0.13
Rot. Bonds6

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

5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 161420916) has the molecular formula C61H69F2N27O31P6S6 and a molecular weight of 2092.62 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID161420916
Molecular FormulaC61H69F2N27O31P6S6
Molecular Weight2092.62 g/mol
Exact Mass2091.14
IUPAC Name5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C21H23FN8O11P2S2.C20H22FN9O10P2S2.C20H24N10O10P2S2/c22-10-14-9(39-19(10)29-5-25-11-7(31)1-2-24-16(11)29)4-37-43(35,45)41-15-13(32)8(3-36-42(34,44)40-14)38-20(15)30-6-26-12-17(30)27-21(23)28-18(12)33;21-11-14-10(38-19(11)30-15-12(27-28-30)8(31)1-2-23-15)5-36-41(33,43)39-9-3-7(4-35-42(34,44)40-14)37-18(9)29-6-24-13-16(29)25-20(22)26-17(13)32;21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(38-9)5-37-42(35,43)40-15-14(31)12(6-36-41(33,34)39-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h2,5-6,8-10,13-15,19-20,32H,1,3-4H2,(H,34,44)(H,35,45)(H3,23,27,28,33);2,6-7,9-11,14,18-19H,1,3-5H2,(H,33,43)(H,34,44)(H3,22,25,26,32);1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,43)(H3,22,25,26,32)/t8-,9-,10+,13-,14-,15-,19-,20-,42?,43?;7-,9+,10+,11-,14+,18+,19+,41?,42?;9-,10+,11-,12-,14-,15-,19-,42?/m101/s1
InChIKeyVWSLEKDRYWEAMI-PVGHUXRASA-N
XLogP-0.13
TPSA777.92 Ų
H-Bond Donors15
H-Bond Acceptors55
Rotatable Bonds6
Heavy Atoms133
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002092.62
LogP ≤ 5-0.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 161420916) is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is VWSLEKDRYWEAMI-PVGHUXRASA-N. The full InChI is InChI=1S/C21H23FN8O11P2S2.C20H22FN9O10P2S2.C20H24N10O10P2S2/c22-10-14-9(39-19(10)29-5-25-11-7(31)1-2-24-16(11)29)4-37-43(35,45)41-15-13(32)8(3-36-42(34,44)40-14)38-20(15)30-6-26-12-17(30)27-21(23)28-18(12)33;21-11-14-10(38-19(11)30-15-12(27-28-30)8(31)1-2-23-15)5-36-41(33,43)39-9-3-7(4-35-42(34,44)40-14)37-18(9)29-6-24-13-16(29)25-20(22)26-17(13)32;21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(38-9)5-37-42(35,43)40-15-14(31)12(6-36-41(33,34)39-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h2,5-6,8-10,13-15,19-20,32H,1,3-4H2,(H,34,44)(H,35,45)(H3,23,27,28,33);2,6-7,9-11,14,18-19H,1,3-5H2,(H,33,43)(H,34,44)(H3,22,25,26,32);1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,43)(H3,22,25,26,32)/t8-,9-,10+,13-,14-,15-,19-,20-,42?,43?;7-,9+,10+,11-,14+,18+,19+,41?,42?;9-,10+,11-,12-,14-,15-,19-,42?/m101/s1.
What are the key properties of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 2092.62 g/mol, XLogP of -0.13, 6 rotatable bonds, 15 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,18-dihydroxy-12-oxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 161420916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).