3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one

C22H23FN10O9P2S2 — CID 159643662

About 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one

3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 159643662) has the molecular formula C22H23FN10O9P2S2 and a molecular weight of 716.57 g/mol. Its IUPAC name is 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one
• PubChem CID: 159643662
• Molecular Formula: C22H23FN10O9P2S2
• Molecular Weight: 716.57 g/mol
• Exact Mass: 716.06
• IUPAC Name: 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one
• SMILES: Nc1ccnc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3C[C@@H](COP(O)(=S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21
• InChI: InChI=1S/C22H23FN10O9P2S2/c23-13-16-12(40-21(13)33-17-14(29-30-33)10(24)1-2-25-17)7-38-43(35,45)41-11-5-9(6-37-44(36,46)42-16)39-20(11)32-8-27-15-18(32)28-22-26-3-4-31(22)19(15)34/h1-4,8-9,11-13,16,20-21H,5-7H2,(H2,24,25)(H,26,28)(H,35,45)(H,36,46)/t9-,11+,12+,13-,16+,20+,21+,43?,44?/m0/s1
• InChIKey: RENNCGQUDUFWGW-LGPSLUJBSA-N
• XLogP: 0.57
• TPSA: 233.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.57
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one (CID 159643662) is 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one is Nc1ccnc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3C[C@@H](COP(O)(=S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.

What is the InChIKey of 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one?

The InChIKey is RENNCGQUDUFWGW-LGPSLUJBSA-N. The full InChI is InChI=1S/C22H23FN10O9P2S2/c23-13-16-12(40-21(13)33-17-14(29-30-33)10(24)1-2-25-17)7-38-43(35,45)41-11-5-9(6-37-44(36,46)42-16)39-20(11)32-8-27-15-18(32)28-22-26-3-4-31(22)19(15)34/h1-4,8-9,11-13,16,20-21H,5-7H2,(H2,24,25)(H,26,28)(H,35,45)(H,36,46)/t9-,11+,12+,13-,16+,20+,21+,43?,44?/m0/s1.

What are the key properties of 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one?

3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 716.57 g/mol, XLogP of 0.57, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-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]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 159643662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).