2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C21H27F2N9O9P2S2 — CID 166177620

About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 166177620) has the molecular formula C21H27F2N9O9P2S2 and a molecular weight of 713.58 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• PubChem CID: 166177620
• Molecular Formula: C21H27F2N9O9P2S2
• Molecular Weight: 713.58 g/mol
• Exact Mass: 713.08
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• SMILES: Nc1ncnc2c1c(F)cn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](N4C=NC5C(=O)NC(N)NC54)[C@H](OP(=O)(S)OC[C@H]2O1)[C@@H]3F
• InChI: InChI=1S/C21H27F2N9O9P2S2/c22-7-2-31(17-12(7)16(24)26-5-27-17)11-1-8-9(38-11)3-36-43(35,45)41-15-13(23)10(4-37-42(34,44)40-8)39-20(15)32-6-28-14-18(32)29-21(25)30-19(14)33/h2,5-6,8-11,13-15,18,20-21,29H,1,3-4,25H2,(H,30,33)(H,34,44)(H,35,45)(H2,24,26,27)/t8-,9+,10+,11+,13+,14?,15+,18?,20+,21?,42?,43?/m0/s1
• InChIKey: MUSZYHSGSYRWAL-FAYOGRBLSA-N
• XLogP: -0.42
• TPSA: 232.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.58
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 166177620) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is Nc1ncnc2c1c(F)cn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](N4C=NC5C(=O)NC(N)NC54)[C@H](OP(=O)(S)OC[C@H]2O1)[C@@H]3F.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The InChIKey is MUSZYHSGSYRWAL-FAYOGRBLSA-N. The full InChI is InChI=1S/C21H27F2N9O9P2S2/c22-7-2-31(17-12(7)16(24)26-5-27-17)11-1-8-9(38-11)3-36-43(35,45)41-15-13(23)10(4-37-42(34,44)40-8)39-20(15)32-6-28-14-18(32)29-21(25)30-19(14)33/h2,5-6,8-11,13-15,18,20-21,29H,1,3-4,25H2,(H,30,33)(H,34,44)(H,35,45)(H2,24,26,27)/t8-,9+,10+,11+,13+,14?,15+,18?,20+,21?,42?,43?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 713.58 g/mol, XLogP of -0.42, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 166177620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).