9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

C36H60N5O6P — CID 90429189

IUPAC9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C36H60N5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-44-25-26-46-48(42,47-32-22-19-18-20-23-32)31-45-33(28-43-2)27-41-30-40-34-35(37)38-29-39-36(34)41/h18-20,22-23,29-30,33H,3-17,21,24-28,31H2,1-2H3,(H2,37,38,39)/t33-,48?/m0/s1
InChIKeyGUUPQJWRHIIVGH-USIWJFIRSA-N
MW689.88 g/mol
LogP8.96
Rot. Bonds30

About 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 90429189) has the molecular formula C36H60N5O6P and a molecular weight of 689.88 g/mol. Its IUPAC name is 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID90429189
Molecular FormulaC36H60N5O6P
Molecular Weight689.88 g/mol
Exact Mass689.43
IUPAC Name9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C36H60N5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-44-25-26-46-48(42,47-32-22-19-18-20-23-32)31-45-33(28-43-2)27-41-30-40-34-35(37)38-29-39-36(34)41/h18-20,22-23,29-30,33H,3-17,21,24-28,31H2,1-2H3,(H2,37,38,39)/t33-,48?/m0/s1
InChIKeyGUUPQJWRHIIVGH-USIWJFIRSA-N
XLogP8.96
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429206
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429209
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 56676423
dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
CID 134815087

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (CID 90429189) is 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is CCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is GUUPQJWRHIIVGH-USIWJFIRSA-N. The full InChI is InChI=1S/C36H60N5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-44-25-26-46-48(42,47-32-22-19-18-20-23-32)31-45-33(28-43-2)27-41-30-40-34-35(37)38-29-39-36(34)41/h18-20,22-23,29-30,33H,3-17,21,24-28,31H2,1-2H3,(H2,37,38,39)/t33-,48?/m0/s1.
What are the key properties of 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 689.88 g/mol, XLogP of 8.96, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 90429189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).