[4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate

C45H57N7O15P2S — CID 155077590

About [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate

[4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate (PubChem CID 155077590) has the molecular formula C45H57N7O15P2S and a molecular weight of 1030.00 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate
• PubChem CID: 155077590
• Molecular Formula: C45H57N7O15P2S
• Molecular Weight: 1030.00 g/mol
• Exact Mass: 1029.31
• IUPAC Name: [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3OP(=O)(SCc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCCO)cc4)cc3)OC[C@H]2O1
• InChI: InChI=1S/C45H57N7O15P2S/c46-42-41-43(48-28-47-42)52(29-49-41)40-23-34-37(65-40)26-62-69(59,67-35-24-39(51-20-19-38(54)50-45(51)56)64-36(35)25-61-68(57,58)66-34)70-27-30-11-15-33(16-12-30)63-44(55)31-13-17-32(18-14-31)60-22-10-8-6-4-2-1-3-5-7-9-21-53/h11-20,28-29,34-37,39-40,53H,1-10,21-27H2,(H,57,58)(H2,46,47,48)(H,50,54,56)/t34-,35-,36+,37+,39+,40+,69?/m0/s1
• InChIKey: MRCSJBQVENNPEV-VAEWEPRNSA-N
• XLogP: 6.98
• TPSA: 289.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.00
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate?

The IUPAC name of [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate (CID 155077590) is [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate.

What is the SMILES notation for [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate?

The canonical SMILES for [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate is Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3OP(=O)(SCc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCCO)cc4)cc3)OC[C@H]2O1.

What is the InChIKey of [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate?

The InChIKey is MRCSJBQVENNPEV-VAEWEPRNSA-N. The full InChI is InChI=1S/C45H57N7O15P2S/c46-42-41-43(48-28-47-42)52(29-49-41)40-23-34-37(65-40)26-62-69(59,67-35-24-39(51-20-19-38(54)50-45(51)56)64-36(35)25-61-68(57,58)66-34)70-27-30-11-15-33(16-12-30)63-44(55)31-13-17-32(18-14-31)60-22-10-8-6-4-2-1-3-5-7-9-21-53/h11-20,28-29,34-37,39-40,53H,1-10,21-27H2,(H,57,58)(H2,46,47,48)(H,50,54,56)/t34-,35-,36+,37+,39+,40+,69?/m0/s1.

What are the key properties of [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate?

[4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate has a molecular weight of 1030.00 g/mol, XLogP of 6.98, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(12-hydroxydodecoxy)benzoate is sourced from PubChem (CID 155077590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).