2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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

C64H74F2N26O30P6S6 — CID 157426935

About 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 157426935) has the molecular formula C64H74F2N26O30P6S6 and a molecular weight of 2103.69 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 Name: 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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: 157426935
• Molecular Formula: C64H74F2N26O30P6S6
• Molecular Weight: 2103.69 g/mol
• Exact Mass: 2102.18
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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
• SMILES: Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4F)c(=O)[nH]1
• InChI: InChI=1S/C22H26N8O10P2S2.2C21H24FN9O10P2S2/c23-11-1-3-25-17-10(11)2-4-29(17)21-15(31)16-13(38-21)7-36-41(33,43)39-12-5-9(6-35-42(34,44)40-16)37-20(12)30-8-26-14-18(30)27-22(24)28-19(14)32;2*22-10-14-9(39-19(10)30-5-26-11-7(23)1-2-25-16(11)30)4-37-43(35,45)41-15-13(32)8(3-36-42(34,44)40-14)38-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-4,8-9,12-13,15-16,20-21,31H,5-7H2,(H2,23,25)(H,33,43)(H,34,44)(H3,24,27,28,32);2*1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,44)(H,35,45)(H3,24,28,29,33)/t9?,12-,13-,15-,16-,20-,21-,41?,42?;2*8-,9-,10+,13?,14?,15+,19-,20-,42?,43?/m111/s1
• InChIKey: BQBLCTVYPXHCCY-QZFRFYFNSA-N
• XLogP: -0.10
• TPSA: 771.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 53
• Rotatable Bonds: 6
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.69
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 157426935) is 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 BQBLCTVYPXHCCY-QZFRFYFNSA-N. The full InChI is InChI=1S/C22H26N8O10P2S2.2C21H24FN9O10P2S2/c23-11-1-3-25-17-10(11)2-4-29(17)21-15(31)16-13(38-21)7-36-41(33,43)39-12-5-9(6-35-42(34,44)40-16)37-20(12)30-8-26-14-18(30)27-22(24)28-19(14)32;2*22-10-14-9(39-19(10)30-5-26-11-7(23)1-2-25-16(11)30)4-37-43(35,45)41-15-13(32)8(3-36-42(34,44)40-14)38-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-4,8-9,12-13,15-16,20-21,31H,5-7H2,(H2,23,25)(H,33,43)(H,34,44)(H3,24,27,28,32);2*1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,44)(H,35,45)(H3,24,28,29,33)/t9?,12-,13-,15-,16-,20-,21-,41?,42?;2*8-,9-,10+,13?,14?,15+,19-,20-,42?,43?/m111/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 2103.69 g/mol, XLogP of -0.10, 6 rotatable bonds, 18 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,15R,17R)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-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 157426935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).