2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H23FN10O11P2 — CID 171588376

About 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 171588376) has the molecular formula C20H23FN10O11P2 and a molecular weight of 660.41 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 171588376
• Molecular Formula: C20H23FN10O11P2
• Molecular Weight: 660.41 g/mol
• Exact Mass: 660.10
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](n5cnc6c(N)ncnc65)CO[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C20H23FN10O11P2/c21-10-14-9(40-19(10)31-6-27-12-17(31)28-20(23)29-18(12)32)3-39-43(33,34)41-13-7(1-37-8(13)2-38-44(35,36)42-14)30-5-26-11-15(22)24-4-25-16(11)30/h4-10,13-14,19H,1-3H2,(H,33,34)(H,35,36)(H2,22,24,25)(H3,23,28,29,32)/t7-,8-,9-,10-,13+,14-,19-/m1/s1
• InChIKey: FYYZAFAEECPPAB-XAXYXWJASA-N
• XLogP: -0.68
• TPSA: 289.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.41
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	5
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,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 171588376) is 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](n5cnc6c(N)ncnc65)CO[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is FYYZAFAEECPPAB-XAXYXWJASA-N. The full InChI is InChI=1S/C20H23FN10O11P2/c21-10-14-9(40-19(10)31-6-27-12-17(31)28-20(23)29-18(12)32)3-39-43(33,34)41-13-7(1-37-8(13)2-38-44(35,36)42-14)30-5-26-11-15(22)24-4-25-16(11)30/h4-10,13-14,19H,1-3H2,(H,33,34)(H,35,36)(H2,22,24,25)(H3,23,28,29,32)/t7-,8-,9-,10-,13+,14-,19-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 660.41 g/mol, XLogP of -0.68, 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,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 171588376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).