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

C21H23FN8O11P2S2 — CID 162453970

About 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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 162453970) has the molecular formula C21H23FN8O11P2S2 and a molecular weight of 708.54 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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: 162453970
• Molecular Formula: C21H23FN8O11P2S2
• Molecular Weight: 708.54 g/mol
• Exact Mass: 708.04
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(=O)n6ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C21H23FN8O11P2S2/c22-11-8-5-36-42(34,44)40-14-9(39-18(13(14)32)29-3-1-10(31)28-4-2-24-21(28)29)6-37-43(35,45)41-15(11)19(38-8)30-7-25-12-16(30)26-20(23)27-17(12)33/h1-4,7-9,11,13-15,18-19,32H,5-6H2,(H,34,44)(H,35,45)(H3,23,26,27,33)/t8-,9-,11-,13-,14-,15-,18-,19-,42?,43?/m1/s1
• InChIKey: FZBDKUPUYVMHFV-LHHMYSKRSA-N
• XLogP: -0.22
• TPSA: 241.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.54
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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 162453970) is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(=O)n6ccnc56)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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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 FZBDKUPUYVMHFV-LHHMYSKRSA-N. The full InChI is InChI=1S/C21H23FN8O11P2S2/c22-11-8-5-36-42(34,44)40-14-9(39-18(13(14)32)29-3-1-10(31)28-4-2-24-21(28)29)6-37-43(35,45)41-15(11)19(38-8)30-7-25-12-16(30)26-20(23)27-17(12)33/h1-4,7-9,11,13-15,18-19,32H,5-6H2,(H,34,44)(H,35,45)(H3,23,26,27,33)/t8-,9-,11-,13-,14-,15-,18-,19-,42?,43?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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 708.54 g/mol, XLogP of -0.22, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-18-fluoro-3,9-dihydroxy-12-oxo-8-(5-oxoimidazo[1,2-a]pyrimidin-8-yl)-12-sulfanyl-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 162453970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).