2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H26F2N8O10P2S — CID 165043668

About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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 165043668) has the molecular formula C22H26F2N8O10P2S and a molecular weight of 694.51 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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: 165043668
• Molecular Formula: C22H26F2N8O10P2S
• Molecular Weight: 694.51 g/mol
• Exact Mass: 694.09
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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: NC1=CC=NC2C1C(F)=CN2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(=O)(O)OC[C@H]2O1)[C@@H]3F
• InChI: InChI=1S/C22H26F2N8O10P2S/c23-8-4-31(18-14(8)9(25)1-2-27-18)13-3-10-11(39-13)5-37-43(34,35)42-17-15(24)12(6-38-44(36,45)41-10)40-21(17)32-7-28-16-19(32)29-22(26)30-20(16)33/h1-2,4,7,10-15,17-18,21H,3,5-6,25H2,(H,34,35)(H,36,45)(H3,26,29,30,33)/t10-,11+,12+,13+,14?,15+,17+,18?,21+,44?/m0/s1
• InChIKey: GFRRDYIOTLRIOO-DEARNNPDSA-N
• XLogP: 0.18
• TPSA: 244.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.51
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
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-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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 165043668) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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 NC1=CC=NC2C1C(F)=CN2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(=O)(O)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-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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 GFRRDYIOTLRIOO-DEARNNPDSA-N. The full InChI is InChI=1S/C22H26F2N8O10P2S/c23-8-4-31(18-14(8)9(25)1-2-27-18)13-3-10-11(39-13)5-37-43(34,35)42-17-15(24)12(6-38-44(36,45)41-10)40-21(17)32-7-28-16-19(32)29-22(26)30-20(16)33/h1-2,4,7,10-15,17-18,21H,3,5-6,25H2,(H,34,35)(H,36,45)(H3,26,29,30,33)/t10-,11+,12+,13+,14?,15+,17+,18?,21+,44?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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-amino-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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 694.51 g/mol, XLogP of 0.18, 2 rotatable bonds, 5 hydrogen bond donors, and 16 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-3-fluoro-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-18-fluoro-3,12-dihydroxy-3-oxo-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 165043668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).