3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol

C36H60N5O6P — CID 90429206

IUPAC3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)OCCO[P@@](=O)(COC(CO)Cn1cnc2c(N)ncnc21)OCc1ccccc1
InChIInChI=1S/C36H60N5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-31(2)44-23-24-46-48(43,47-27-32-21-18-16-19-22-32)30-45-33(26-42)25-41-29-40-34-35(37)38-28-39-36(34)41/h16,18-19,21-22,28-29,31,33,42H,3-15,17,20,23-27,30H2,1-2H3,(H2,37,38,39)/t31?,33?,48-/m0/s1
InChIKeyLIOXRJPDFSIKIM-UCSCIFTMSA-N
MW689.88 g/mol
LogP8.45
Rot. Bonds29

About 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol

3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol (PubChem CID 90429206) has the molecular formula C36H60N5O6P and a molecular weight of 689.88 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
PubChem CID90429206
Molecular FormulaC36H60N5O6P
Molecular Weight689.88 g/mol
Exact Mass689.43
IUPAC Name3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)OCCO[P@@](=O)(COC(CO)Cn1cnc2c(N)ncnc21)OCc1ccccc1
InChIInChI=1S/C36H60N5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-31(2)44-23-24-46-48(43,47-27-32-21-18-16-19-22-32)30-45-33(26-42)25-41-29-40-34-35(37)38-28-39-36(34)41/h16,18-19,21-22,28-29,31,33,42H,3-15,17,20,23-27,30H2,1-2H3,(H2,37,38,39)/t31?,33?,48-/m0/s1
InChIKeyLIOXRJPDFSIKIM-UCSCIFTMSA-N
XLogP8.45
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol with MolForge

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Related Compounds

3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429209
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol
CID 90429458
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol?
The IUPAC name of 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol (CID 90429206) is 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol?
The canonical SMILES for 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol is CCCCCCCCCCCCCCCCC(C)OCCO[P@@](=O)(COC(CO)Cn1cnc2c(N)ncnc21)OCc1ccccc1.
What is the InChIKey of 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol?
The InChIKey is LIOXRJPDFSIKIM-UCSCIFTMSA-N. The full InChI is InChI=1S/C36H60N5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-31(2)44-23-24-46-48(43,47-27-32-21-18-16-19-22-32)30-45-33(26-42)25-41-29-40-34-35(37)38-28-39-36(34)41/h16,18-19,21-22,28-29,31,33,42H,3-15,17,20,23-27,30H2,1-2H3,(H2,37,38,39)/t31?,33?,48-/m0/s1.
What are the key properties of 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol?
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol has a molecular weight of 689.88 g/mol, XLogP of 8.45, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol is sourced from PubChem (CID 90429206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).