bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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)

C84H90F10N36O36P8S8 — CID 164950464

About bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 164950464) has the molecular formula C84H90F10N36O36P8S8 and a molecular weight of 2874.17 g/mol. Its IUPAC name is bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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: bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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: 164950464
• Molecular Formula: C84H90F10N36O36P8S8
• Molecular Weight: 2874.17 g/mol
• Exact Mass: 2872.18
• IUPAC Name: bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)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](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/2C22H24F2N8O9P2S2.2C20H21F3N10O9P2S2/c2*23-12-10-5-36-42(34,44)40-15-11(39-20(13(15)24)31-4-2-8-9(25)1-3-27-17(8)31)6-37-43(35,45)41-16(12)21(38-10)32-7-28-14-18(32)29-22(26)30-19(14)33;2*21-9-7-3-37-44(36,46)42-13-8(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)4-38-43(35,45)41-12(9)17(39-7)32-5-27-11-15(32)28-19(25)29-16(11)34/h2*1-4,7,10-13,15-16,20-21H,5-6H2,(H2,25,27)(H,34,44)(H,35,45)(H3,26,29,30,33);2*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,45)(H,36,46)(H3,25,28,29,34)/t2*10-,11-,12-,13+,15-,16-,20-,21-,42?,43?;2*7-,8-,9-,12-,13-,17-,18-,43?,44?/m1111/s1
• InChIKey: ALNXXXSPGRDLCA-DBYNGREXSA-N
• XLogP: 2.40
• TPSA: 968.64 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 68
• Rotatable Bonds: 8
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2874.17
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	68

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 164950464) is bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c(N)ccnc65)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](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 ALNXXXSPGRDLCA-DBYNGREXSA-N. The full InChI is InChI=1S/2C22H24F2N8O9P2S2.2C20H21F3N10O9P2S2/c2*23-12-10-5-36-42(34,44)40-15-11(39-20(13(15)24)31-4-2-8-9(25)1-3-27-17(8)31)6-37-43(35,45)41-16(12)21(38-10)32-7-28-14-18(32)29-22(26)30-19(14)33;2*21-9-7-3-37-44(36,46)42-13-8(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)4-38-43(35,45)41-12(9)17(39-7)32-5-27-11-15(32)28-19(25)29-16(11)34/h2*1-4,7,10-13,15-16,20-21H,5-6H2,(H2,25,27)(H,34,44)(H,35,45)(H3,26,29,30,33);2*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,45)(H,36,46)(H3,25,28,29,34)/t2*10-,11-,12-,13+,15-,16-,20-,21-,42?,43?;2*7-,8-,9-,12-,13-,17-,18-,43?,44?/m1111/s1.

What are the key properties of bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 2874.17 g/mol, XLogP of 2.40, 8 rotatable bonds, 20 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,18-difluoro-3,12-dihydroxy-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,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-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 164950464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).