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

C31H30F5N11O16P2 — CID 137227600

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

(2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate (PubChem CID 137227600) has the molecular formula C31H30F5N11O16P2 and a molecular weight of 969.58 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate
• PubChem CID: 137227600
• Molecular Formula: C31H30F5N11O16P2
• Molecular Weight: 969.58 g/mol
• Exact Mass: 969.13
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C(NC(=O)CCCC(=O)Oc5c(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/C31H30F5N11O16P2/c32-12-13(33)15(35)23(16(36)14(12)34)61-11(49)3-1-2-10(48)41-17-21-8(59-28(17)46-6-39-18-24(46)42-30(37)44-26(18)51)4-57-65(55,56)63-22-9(5-58-64(53,54)62-21)60-29(20(22)50)47-7-40-19-25(47)43-31(38)45-27(19)52/h6-9,17,20-22,28-29,50H,1-5H2,(H,41,48)(H,53,54)(H,55,56)(H3,37,42,44,51)(H3,38,43,45,52)/t8-,9-,17?,20?,21?,22?,28-,29-/m1/s1
• InChIKey: PCUPBKNECRBPFJ-SMOCQORUSA-N
• XLogP: -0.45
• TPSA: 384.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.58
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate (CID 137227600) is (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C(NC(=O)CCCC(=O)Oc5c(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 (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate?

The InChIKey is PCUPBKNECRBPFJ-SMOCQORUSA-N. The full InChI is InChI=1S/C31H30F5N11O16P2/c32-12-13(33)15(35)23(16(36)14(12)34)61-11(49)3-1-2-10(48)41-17-21-8(59-28(17)46-6-39-18-24(46)42-30(37)44-26(18)51)4-57-65(55,56)63-22-9(5-58-64(53,54)62-21)60-29(20(22)50)47-7-40-19-25(47)43-31(38)45-27(19)52/h6-9,17,20-22,28-29,50H,1-5H2,(H,41,48)(H,53,54)(H,55,56)(H3,37,42,44,51)(H3,38,43,45,52)/t8-,9-,17?,20?,21?,22?,28-,29-/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate has a molecular weight of 969.58 g/mol, XLogP of -0.45, 8 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[(6R,8R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 137227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).