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

C32H32F5N11O15P2 — CID 158435962

About (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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 158435962) has the molecular formula C32H32F5N11O15P2 and a molecular weight of 967.61 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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: 158435962
• Molecular Formula: C32H32F5N11O15P2
• Molecular Weight: 967.61 g/mol
• Exact Mass: 967.15
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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: CP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(NC(=O)CCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)[C@H]2O1
• InChI: InChI=1S/C32H32F5N11O15P2/c1-64(54)57-5-10-23(21(51)30(60-10)48-8-41-20-26(48)44-32(39)46-28(20)53)63-65(55,56)58-6-9-22(62-64)18(29(59-9)47-7-40-19-25(47)43-31(38)45-27(19)52)42-11(49)3-2-4-12(50)61-24-16(36)14(34)13(33)15(35)17(24)37/h7-10,18,21-23,29-30,51H,2-6H2,1H3,(H,42,49)(H,55,56)(H3,38,43,45,52)(H3,39,44,46,53)/t9-,10-,18?,21?,22+,23+,29-,30-,64?/m1/s1
• InChIKey: HCFMCDXOSKPBAU-GALKDULMSA-N
• XLogP: 0.27
• TPSA: 364.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.61
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	7
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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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 158435962) is (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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 CP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(NC(=O)CCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)[C@H]2O1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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 HCFMCDXOSKPBAU-GALKDULMSA-N. The full InChI is InChI=1S/C32H32F5N11O15P2/c1-64(54)57-5-10-23(21(51)30(60-10)48-8-41-20-26(48)44-32(39)46-28(20)53)63-65(55,56)58-6-9-22(62-64)18(29(59-9)47-7-40-19-25(47)43-31(38)45-27(19)52)42-11(49)3-2-4-12(50)61-24-16(36)14(34)13(33)15(35)17(24)37/h7-10,18,21-23,29-30,51H,2-6H2,1H3,(H,42,49)(H,55,56)(H3,38,43,45,52)(H3,39,44,46,53)/t9-,10-,18?,21?,22+,23+,29-,30-,64?/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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 967.61 g/mol, XLogP of 0.27, 8 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,18-dihydroxy-12-methyl-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 158435962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).