2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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

C22H24FN7O10P2S2 — CID 159301471

About 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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

2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 159301471) has the molecular formula C22H24FN7O10P2S2 and a molecular weight of 691.55 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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: 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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: 159301471
• Molecular Formula: C22H24FN7O10P2S2
• Molecular Weight: 691.55 g/mol
• Exact Mass: 691.05
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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](F)[C@H](n5ccc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C22H24FN7O10P2S2/c23-14-16-13(38-21(14)29-4-2-10-11(31)1-3-25-17(10)29)7-36-41(33,43)39-12-5-9(6-35-42(34,44)40-16)37-20(12)30-8-26-15-18(30)27-22(24)28-19(15)32/h2-4,8-9,12-14,16,20-21H,1,5-7H2,(H,33,43)(H,34,44)(H3,24,27,28,32)/t9-,12+,13+,14-,16+,20+,21+,41?,42?/m0/s1
• InChIKey: HYWPITRJTPTAIN-LDWZXTIESA-N
• XLogP: 1.27
• TPSA: 219.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.55
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 159301471) is 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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](F)[C@H](n5ccc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 HYWPITRJTPTAIN-LDWZXTIESA-N. The full InChI is InChI=1S/C22H24FN7O10P2S2/c23-14-16-13(38-21(14)29-4-2-10-11(31)1-3-25-17(10)29)7-36-41(33,43)39-12-5-9(6-35-42(34,44)40-16)37-20(12)30-8-26-15-18(30)27-22(24)28-19(15)32/h2-4,8-9,12-14,16,20-21H,1,5-7H2,(H,33,43)(H,34,44)(H3,24,27,28,32)/t9-,12+,13+,14-,16+,20+,21+,41?,42?/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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?

2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 691.55 g/mol, XLogP of 1.27, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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 159301471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).