[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid

C29H52N5O5P — CID 156642405

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCCC1CC1
InChIInChI=1S/C29H52N5O5P/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-20-19-37-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-26-16-17-26/h22-23,25-26H,2-21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1
InChIKeyFCZXWLVSPHMMIK-RUZDIDTESA-N
MW581.74 g/mol
LogP6.86
Rot. Bonds25

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid (PubChem CID 156642405) has the molecular formula C29H52N5O5P and a molecular weight of 581.74 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
PubChem CID156642405
Molecular FormulaC29H52N5O5P
Molecular Weight581.74 g/mol
Exact Mass581.37
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCCC1CC1
InChIInChI=1S/C29H52N5O5P/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-20-19-37-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-26-16-17-26/h22-23,25-26H,2-21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1
InChIKeyFCZXWLVSPHMMIK-RUZDIDTESA-N
XLogP6.86
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
CID 166636153
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[4-(trifluoromethyl)phenyl]dodecoxy]ethoxy]phosphinic acid
CID 156642357
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid
CID 156642449
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadecoxy)phosphinic acid;azane
CID 175774143
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(3,3,3-trifluoropropyl)silyl]dodecoxy]propoxy]phosphinic acid
CID 156642438
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid
CID 167219507
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid
CID 165160397
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid
CID 156642390

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid (CID 156642405) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCCC1CC1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid?
The InChIKey is FCZXWLVSPHMMIK-RUZDIDTESA-N. The full InChI is InChI=1S/C29H52N5O5P/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-20-19-37-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-26-16-17-26/h22-23,25-26H,2-21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid has a molecular weight of 581.74 g/mol, XLogP of 6.86, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid is sourced from PubChem (CID 156642405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).