2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H20F2N10O9P2+2 — CID 166729987

About 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 166729987) has the molecular formula C20H20F2N10O9P2+2 and a molecular weight of 644.38 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 166729987
• Molecular Formula: C20H20F2N10O9P2+2
• Molecular Weight: 644.38 g/mol
• Exact Mass: 644.08
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](=O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O[C@H]3[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C20H19F2N10O9P2/c21-8-12-6(38-18(8)31-4-27-10-14(23)25-3-26-15(10)31)1-36-43(35)41-13-7(2-37-42(34)40-12)39-19(9(13)22)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H4-,23,24,25,26,29,30,33)/q+1/p+1/t6-,7-,8-,9-,12-,13-,18-,19-/m1/s1
• InChIKey: WZLMRHCCCLVGDR-ZVCHIEIFSA-O
• XLogP: 0.73
• TPSA: 248.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.38
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
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-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 166729987) is 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](=O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O[C@H]3[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is WZLMRHCCCLVGDR-ZVCHIEIFSA-O. The full InChI is InChI=1S/C20H19F2N10O9P2/c21-8-12-6(38-18(8)31-4-27-10-14(23)25-3-26-15(10)31)1-36-43(35)41-13-7(2-37-42(34)40-12)39-19(9(13)22)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H4-,23,24,25,26,29,30,33)/q+1/p+1/t6-,7-,8-,9-,12-,13-,18-,19-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 644.38 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 166729987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).