2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one

C21H24FN9O9P2S2 — CID 155226844

About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one (PubChem CID 155226844) has the molecular formula C21H24FN9O9P2S2 and a molecular weight of 691.56 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one
• PubChem CID: 155226844
• Molecular Formula: C21H24FN9O9P2S2
• Molecular Weight: 691.56 g/mol
• Exact Mass: 691.06
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C21H24FN9O9P2S2/c22-13-11-5-36-41(33,43)39-9-3-12(30-2-1-8-16(23)25-6-26-17(8)30)37-10(9)4-35-42(34,44)40-15(13)20(38-11)31-7-27-14-18(31)28-21(24)29-19(14)32/h1-2,6-7,9-13,15,20H,3-5H2,(H,33,43)(H,34,44)(H2,23,25,26)(H3,24,28,29,32)/t9-,10+,11+,12+,13+,15+,20+,41?,42?/m0/s1
• InChIKey: FYOCKXAPQTYXOA-UEIDSJHNSA-N
• XLogP: 1.32
• TPSA: 239.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.56
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
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-aminopyrrolo[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]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one (CID 155226844) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one?

The InChIKey is FYOCKXAPQTYXOA-UEIDSJHNSA-N. The full InChI is InChI=1S/C21H24FN9O9P2S2/c22-13-11-5-36-41(33,43)39-9-3-12(30-2-1-8-16(23)25-6-26-17(8)30)37-10(9)4-35-42(34,44)40-15(13)20(38-11)31-7-27-14-18(31)28-21(24)29-19(14)32/h1-2,6-7,9-13,15,20H,3-5H2,(H,33,43)(H,34,44)(H2,23,25,26)(H3,24,28,29,32)/t9-,10+,11+,12+,13+,15+,20+,41?,42?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[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]-1H-purin-6-one has a molecular weight of 691.56 g/mol, XLogP of 1.32, 2 rotatable bonds, 5 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-aminopyrrolo[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]-1H-purin-6-one is sourced from PubChem (CID 155226844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).