[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid

C144H224N25O25P5S4 — CID 167618671

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1ccccc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCc1cccs1
InChIInChI=1S/C30H44N5O5P.C29H48N5O5PS.C29H44N5O5PS.C28H46N5O5PS.C28H42N5O5PS/c1-26(22-35-24-34-28-29(31)32-23-33-30(28)35)39-25-41(36,37)40-21-20-38-19-15-10-8-6-4-2-3-5-7-9-12-16-27-17-13-11-14-18-27;2*1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-19-18-37-17-13-11-9-7-5-3-2-4-6-8-10-12-15-26-16-14-20-41-26;2*1-24(20-33-22-32-26-27(29)30-21-31-28(26)33)37-23-39(34,35)38-18-17-36-16-12-10-8-6-4-2-3-5-7-9-11-14-25-15-13-19-40-25/h11,13-14,17-18,23-24,26H,2-10,15,19-22,25H2,1H3,(H,36,37)(H2,31,32,33);14,16,20,22-23,25H,2-13,15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);14,16,20,22-23,25H,2-11,13,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);13,15,19,21-22,24H,2-12,14,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31);13,15,19,21-22,24H,2-10,12,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31)/t26-;2*25-;2*24-/m11111/s1
InChIKeyMCVJGRAVOZHJTE-RMOAYFACSA-N
MW2988.66 g/mol
LogP31.90
Rot. Bonds108

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid (PubChem CID 167618671) has the molecular formula C144H224N25O25P5S4 and a molecular weight of 2988.66 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid
PubChem CID167618671
Molecular FormulaC144H224N25O25P5S4
Molecular Weight2988.66 g/mol
Exact Mass2986.46
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1ccccc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCc1cccs1
InChIInChI=1S/C30H44N5O5P.C29H48N5O5PS.C29H44N5O5PS.C28H46N5O5PS.C28H42N5O5PS/c1-26(22-35-24-34-28-29(31)32-23-33-30(28)35)39-25-41(36,37)40-21-20-38-19-15-10-8-6-4-2-3-5-7-9-12-16-27-17-13-11-14-18-27;2*1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-19-18-37-17-13-11-9-7-5-3-2-4-6-8-10-12-15-26-16-14-20-41-26;2*1-24(20-33-22-32-26-27(29)30-21-31-28(26)33)37-23-39(34,35)38-18-17-36-16-12-10-8-6-4-2-3-5-7-9-11-14-25-15-13-19-40-25/h11,13-14,17-18,23-24,26H,2-10,15,19-22,25H2,1H3,(H,36,37)(H2,31,32,33);14,16,20,22-23,25H,2-13,15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);14,16,20,22-23,25H,2-11,13,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);13,15,19,21-22,24H,2-12,14,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31);13,15,19,21-22,24H,2-10,12,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31)/t26-;2*25-;2*24-/m11111/s1
InChIKeyMCVJGRAVOZHJTE-RMOAYFACSA-N
XLogP31.90
TPSA673.05 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds108
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002988.66
LogP ≤ 531.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid (CID 167618671) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1ccccc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCc1cccs1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid?
The InChIKey is MCVJGRAVOZHJTE-RMOAYFACSA-N. The full InChI is InChI=1S/C30H44N5O5P.C29H48N5O5PS.C29H44N5O5PS.C28H46N5O5PS.C28H42N5O5PS/c1-26(22-35-24-34-28-29(31)32-23-33-30(28)35)39-25-41(36,37)40-21-20-38-19-15-10-8-6-4-2-3-5-7-9-12-16-27-17-13-11-14-18-27;2*1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-19-18-37-17-13-11-9-7-5-3-2-4-6-8-10-12-15-26-16-14-20-41-26;2*1-24(20-33-22-32-26-27(29)30-21-31-28(26)33)37-23-39(34,35)38-18-17-36-16-12-10-8-6-4-2-3-5-7-9-11-14-25-15-13-19-40-25/h11,13-14,17-18,23-24,26H,2-10,15,19-22,25H2,1H3,(H,36,37)(H2,31,32,33);14,16,20,22-23,25H,2-13,15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);14,16,20,22-23,25H,2-11,13,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);13,15,19,21-22,24H,2-12,14,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31);13,15,19,21-22,24H,2-10,12,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31)/t26-;2*25-;2*24-/m11111/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid has a molecular weight of 2988.66 g/mol, XLogP of 31.90, 108 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid is sourced from PubChem (CID 167618671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).