2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C21H24FN9O11P2S — CID 137184239

About 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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 137184239) has the molecular formula C21H24FN9O11P2S and a molecular weight of 691.49 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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: 137184239
• Molecular Formula: C21H24FN9O11P2S
• Molecular Weight: 691.49 g/mol
• Exact Mass: 691.08
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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)(O)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4F)c(=O)[nH]1
• InChI: InChI=1S/C21H24FN9O11P2S/c22-10-14-9(40-19(10)30-5-26-11-7(23)1-2-25-16(11)30)4-38-44(36,45)42-15-13(32)8(3-37-43(34,35)41-14)39-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,35)(H,36,45)(H3,24,28,29,33)/t8-,9-,10+,13?,14?,15+,19-,20-,44?/m1/s1
• InChIKey: GFOLKJBYTFGURA-PPCPHUKFSA-N
• XLogP: -0.64
• TPSA: 279.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.49
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
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 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137184239) is 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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)(O)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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 GFOLKJBYTFGURA-PPCPHUKFSA-N. The full InChI is InChI=1S/C21H24FN9O11P2S/c22-10-14-9(40-19(10)30-5-26-11-7(23)1-2-25-16(11)30)4-38-44(36,45)42-15-13(32)8(3-37-43(34,35)41-14)39-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,35)(H,36,45)(H3,24,28,29,33)/t8-,9-,10+,13?,14?,15+,19-,20-,44?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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 691.49 g/mol, XLogP of -0.64, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-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 137184239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).