2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one

C22H23F3N10O13P2 — CID 163804040

About 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one

2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one (PubChem CID 163804040) has the molecular formula C22H23F3N10O13P2 and a molecular weight of 754.42 g/mol. Its IUPAC name is 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one
• PubChem CID: 163804040
• Molecular Formula: C22H23F3N10O13P2
• Molecular Weight: 754.42 g/mol
• Exact Mass: 754.09
• IUPAC Name: 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC3=C(OCC(F)(F)F)C2OP(=O)(O)OC[C@H]2O[C@@H](n4cnc5c(N)ncnc54)C(OP(=O)(O)OC3)C2O)c(=O)[nH]1
• InChI: InChI=1S/C22H23F3N10O13P2/c23-22(24,25)3-42-12-8-2-44-49(38,39)47-13-11(36)7(45-19(13)34-5-30-9-15(26)28-4-29-16(9)34)1-43-50(40,41)48-14(12)20(46-8)35-6-31-10-17(35)32-21(27)33-18(10)37/h4-7,11,13-14,19-20,36H,1-3H2,(H,38,39)(H,40,41)(H2,26,28,29)(H3,27,32,33,37)/t7-,11?,13?,14?,19-,20-/m1/s1
• InChIKey: NHLJYMFVQJCUBU-INMZTKTKSA-N
• XLogP: -0.28
• TPSA: 318.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.42
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one (CID 163804040) is 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC3=C(OCC(F)(F)F)C2OP(=O)(O)OC[C@H]2O[C@@H](n4cnc5c(N)ncnc54)C(OP(=O)(O)OC3)C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one?

The InChIKey is NHLJYMFVQJCUBU-INMZTKTKSA-N. The full InChI is InChI=1S/C22H23F3N10O13P2/c23-22(24,25)3-42-12-8-2-44-49(38,39)47-13-11(36)7(45-19(13)34-5-30-9-15(26)28-4-29-16(9)34)1-43-50(40,41)48-14(12)20(46-8)35-6-31-10-17(35)32-21(27)33-18(10)37/h4-7,11,13-14,19-20,36H,1-3H2,(H,38,39)(H,40,41)(H2,26,28,29)(H3,27,32,33,37)/t7-,11?,13?,14?,19-,20-/m1/s1.

What are the key properties of 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one?

2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one has a molecular weight of 754.42 g/mol, XLogP of -0.28, 4 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-3,11-dioxo-18-(2,2,2-trifluoroethoxy)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadec-6(18)-en-8-yl]-1H-purin-6-one is sourced from PubChem (CID 163804040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).