2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C26H24F5N11O14P2 — CID 137227607

About 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 137227607) has the molecular formula C26H24F5N11O14P2 and a molecular weight of 871.48 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 137227607
• Molecular Formula: C26H24F5N11O14P2
• Molecular Weight: 871.48 g/mol
• Exact Mass: 871.09
• IUPAC Name: 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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)OC4C(NOc5c(F)c(F)c(F)c(F)c5F)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3C2O)c(=O)[nH]1
• InChI: InChI=1S/C26H24F5N11O14P2/c27-7-8(28)10(30)18(11(31)9(7)29)54-40-12-16-5(52-23(12)41-3-34-13-19(41)36-25(32)38-21(13)44)1-50-58(48,49)56-17-6(2-51-57(46,47)55-16)53-24(15(17)43)42-4-35-14-20(42)37-26(33)39-22(14)45/h3-6,12,15-17,23-24,40,43H,1-2H2,(H,46,47)(H,48,49)(H3,32,36,38,44)(H3,33,37,39,45)/t5-,6-,12?,15?,16?,17?,23-,24-/m1/s1
• InChIKey: HCMTXCRSSHTHDC-JSWBFJEESA-N
• XLogP: -0.76
• TPSA: 350.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.48
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 137227607) is 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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)OC4C(NOc5c(F)c(F)c(F)c(F)c5F)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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 HCMTXCRSSHTHDC-JSWBFJEESA-N. The full InChI is InChI=1S/C26H24F5N11O14P2/c27-7-8(28)10(30)18(11(31)9(7)29)54-40-12-16-5(52-23(12)41-3-34-13-19(41)36-25(32)38-21(13)44)1-50-58(48,49)56-17-6(2-51-57(46,47)55-16)53-24(15(17)43)42-4-35-14-20(42)37-26(33)39-22(14)45/h3-6,12,15-17,23-24,40,43H,1-2H2,(H,46,47)(H,48,49)(H3,32,36,38,44)(H3,33,37,39,45)/t5-,6-,12?,15?,16?,17?,23-,24-/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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 871.48 g/mol, XLogP of -0.76, 5 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-[(2,3,4,5,6-pentafluorophenoxy)amino]-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 137227607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).