6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one

C23H25F2N7O9P2S2 — CID 159216293

About 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one

6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 159216293) has the molecular formula C23H25F2N7O9P2S2 and a molecular weight of 707.57 g/mol. Its IUPAC name is 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one
• PubChem CID: 159216293
• Molecular Formula: C23H25F2N7O9P2S2
• Molecular Weight: 707.57 g/mol
• Exact Mass: 707.06
• IUPAC Name: 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one
• SMILES: Nc1cc2c(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/C23H25F2N7O9P2S2/c24-15-12-6-36-42(34,44)40-18-13(39-22(16(18)25)31-4-2-9-10(26)1-3-28-20(9)31)7-37-43(35,45)41-19(15)23(38-12)32-8-29-17-11(32)5-14(27)30-21(17)33/h1-5,8,12-13,15-16,18-19,22-23H,6-7H2,(H2,26,28)(H,34,44)(H,35,45)(H3,27,30,33)/t12-,13-,15-,16+,18-,19-,22-,23-,42?,43?/m1/s1
• InChIKey: VMNUPTKKIJYGRX-AYCXXTDFSA-N
• XLogP: 1.66
• TPSA: 216.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one (CID 159216293) is 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one is Nc1cc2c(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 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one?

The InChIKey is VMNUPTKKIJYGRX-AYCXXTDFSA-N. The full InChI is InChI=1S/C23H25F2N7O9P2S2/c24-15-12-6-36-42(34,44)40-18-13(39-22(16(18)25)31-4-2-9-10(26)1-3-28-20(9)31)7-37-43(35,45)41-19(15)23(38-12)32-8-29-17-11(32)5-14(27)30-21(17)33/h1-5,8,12-13,15-16,18-19,22-23H,6-7H2,(H2,26,28)(H,34,44)(H,35,45)(H3,27,30,33)/t12-,13-,15-,16+,18-,19-,22-,23-,42?,43?/m1/s1.

What are the key properties of 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one?

6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 707.57 g/mol, XLogP of 1.66, 2 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[(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]-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 159216293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).