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

C81H85F8N35O40P8S8 — CID 159312344

IUPAC2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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]3F)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]2[C@@H]3F)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]2[C@@H]3F)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]2[C@@H]3F)c(=O)[nH]1
InChIInChI=1S/C21H22F2N8O10P2S2.3C20H21F2N9O10P2S2/c22-10-8-3-36-42(34,44)40-14-9(39-19(11(14)23)30-5-26-12-7(32)1-2-25-16(12)30)4-37-43(35,45)41-15(10)20(38-8)31-6-27-13-17(31)28-21(24)29-18(13)33;3*21-9-7-3-36-42(34,44)40-13-8(39-18(10(13)22)31-15-11(28-29-31)6(32)1-2-24-15)4-37-43(35,45)41-14(9)19(38-7)30-5-25-12-16(30)26-20(23)27-17(12)33/h2,5-6,8-11,14-15,19-20H,1,3-4H2,(H,34,44)(H,35,45)(H3,24,28,29,33);3*2,5,7-10,13-14,18-19H,1,3-4H2,(H,34,44)(H,35,45)(H3,23,26,27,33)/t8-,9-,10+,11+,14-,15-,19-,20-,42?,43?;3*7-,8-,9-,10+,13-,14-,18-,19-,42?,43?/m1111/s1
InChIKeyLCRZEGZDKPDGQD-YXGHAOETSA-N
MW2845.09 g/mol
LogP1.44
Rot. Bonds8

About 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 159312344) has the molecular formula C81H85F8N35O40P8S8 and a molecular weight of 2845.09 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 Name2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID159312344
Molecular FormulaC81H85F8N35O40P8S8
Molecular Weight2845.09 g/mol
Exact Mass2843.12
IUPAC Name2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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]3F)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]2[C@@H]3F)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]2[C@@H]3F)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]2[C@@H]3F)c(=O)[nH]1
InChIInChI=1S/C21H22F2N8O10P2S2.3C20H21F2N9O10P2S2/c22-10-8-3-36-42(34,44)40-14-9(39-19(11(14)23)30-5-26-12-7(32)1-2-25-16(12)30)4-37-43(35,45)41-15(10)20(38-8)31-6-27-13-17(31)28-21(24)29-18(13)33;3*21-9-7-3-36-42(34,44)40-13-8(39-18(10(13)22)31-15-11(28-29-31)6(32)1-2-24-15)4-37-43(35,45)41-14(9)19(38-7)30-5-25-12-16(30)26-20(23)27-17(12)33/h2,5-6,8-11,14-15,19-20H,1,3-4H2,(H,34,44)(H,35,45)(H3,24,28,29,33);3*2,5,7-10,13-14,18-19H,1,3-4H2,(H,34,44)(H,35,45)(H3,23,26,27,33)/t8-,9-,10+,11+,14-,15-,19-,20-,42?,43?;3*7-,8-,9-,10+,13-,14-,18-,19-,42?,43?/m1111/s1
InChIKeyLCRZEGZDKPDGQD-YXGHAOETSA-N
XLogP1.44
TPSA966.23 Ų
H-Bond Donors16
H-Bond Acceptors71
Rotatable Bonds8
Heavy Atoms180
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002845.09
LogP ≤ 51.44
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 159312344) is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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]3F)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]2[C@@H]3F)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]2[C@@H]3F)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]2[C@@H]3F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 LCRZEGZDKPDGQD-YXGHAOETSA-N. The full InChI is InChI=1S/C21H22F2N8O10P2S2.3C20H21F2N9O10P2S2/c22-10-8-3-36-42(34,44)40-14-9(39-19(11(14)23)30-5-26-12-7(32)1-2-25-16(12)30)4-37-43(35,45)41-15(10)20(38-8)31-6-27-13-17(31)28-21(24)29-18(13)33;3*21-9-7-3-36-42(34,44)40-13-8(39-18(10(13)22)31-15-11(28-29-31)6(32)1-2-24-15)4-37-43(35,45)41-14(9)19(38-7)30-5-25-12-16(30)26-20(23)27-17(12)33/h2,5-6,8-11,14-15,19-20H,1,3-4H2,(H,34,44)(H,35,45)(H3,24,28,29,33);3*2,5,7-10,13-14,18-19H,1,3-4H2,(H,34,44)(H,35,45)(H3,23,26,27,33)/t8-,9-,10+,11+,14-,15-,19-,20-,42?,43?;3*7-,8-,9-,10+,13-,14-,18-,19-,42?,43?/m1111/s1.
What are the key properties of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 2845.09 g/mol, XLogP of 1.44, 8 rotatable bonds, 16 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(7-oxo-6H-imidazo[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;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-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);2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-8-(7-oxo-6H-triazolo[4,5-b]pyridin-3-yl)-3-sulfanyl-12-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 159312344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).