9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine

C32H60N5O6P — CID 90429197

IUPAC9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C32H60N5O6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40-22-23-43-44(38,42-5-2)28-41-29(25-39-3)24-37-27-36-30-31(33)34-26-35-32(30)37/h26-27,29H,4-25,28H2,1-3H3,(H2,33,34,35)/t29-,44?/m0/s1
InChIKeyNSPAKYDLCBZOFT-ONZSFSFDSA-N
MW641.84 g/mol
LogP7.92
Rot. Bonds30

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

9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine (PubChem CID 90429197) has the molecular formula C32H60N5O6P and a molecular weight of 641.84 g/mol. Its IUPAC name is 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
PubChem CID90429197
Molecular FormulaC32H60N5O6P
Molecular Weight641.84 g/mol
Exact Mass641.43
IUPAC Name9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C32H60N5O6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40-22-23-43-44(38,42-5-2)28-41-29(25-39-3)24-37-27-36-30-31(33)34-26-35-32(30)37/h26-27,29H,4-25,28H2,1-3H3,(H2,33,34,35)/t29-,44?/m0/s1
InChIKeyNSPAKYDLCBZOFT-ONZSFSFDSA-N
XLogP7.92
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 57.92
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-[(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-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
[(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
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
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
sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 56676423
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine?
The IUPAC name of 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine (CID 90429197) is 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine.
What is the SMILES notation for 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine?
The canonical SMILES for 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine is CCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine?
The InChIKey is NSPAKYDLCBZOFT-ONZSFSFDSA-N. The full InChI is InChI=1S/C32H60N5O6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40-22-23-43-44(38,42-5-2)28-41-29(25-39-3)24-37-27-36-30-31(33)34-26-35-32(30)37/h26-27,29H,4-25,28H2,1-3H3,(H2,33,34,35)/t29-,44?/m0/s1.
What are the key properties of 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine?
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine has a molecular weight of 641.84 g/mol, XLogP of 7.92, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine is sourced from PubChem (CID 90429197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).