2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one

C36H60N5O6P — CID 90437623

IUPAC2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COC(C)CN1C=NC2C(=O)N=C(N)N=C21)OCc1ccccc1
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(43,47-28-32-22-19-18-20-23-32)30-45-31(2)27-41-29-38-33-34(41)39-36(37)40-35(33)42/h18-20,22-23,29,31,33H,3-17,21,24-28,30H2,1-2H3,(H2,37,40,42)
InChIKeyBBOWIWVOSBAABA-UHFFFAOYSA-N
MW689.88 g/mol
LogP8.02
Rot. Bonds29

About 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one

2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one (PubChem CID 90437623) has the molecular formula C36H60N5O6P and a molecular weight of 689.88 g/mol. Its IUPAC name is 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one
PubChem CID90437623
Molecular FormulaC36H60N5O6P
Molecular Weight689.88 g/mol
Exact Mass689.43
IUPAC Name2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COC(C)CN1C=NC2C(=O)N=C(N)N=C21)OCc1ccccc1
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(43,47-28-32-22-19-18-20-23-32)30-45-31(2)27-41-29-38-33-34(41)39-36(37)40-35(33)42/h18-20,22-23,29,31,33H,3-17,21,24-28,30H2,1-2H3,(H2,37,40,42)
InChIKeyBBOWIWVOSBAABA-UHFFFAOYSA-N
XLogP8.02
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid
CID 90429462
2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one
CID 90437614
CID 162460299
CID 162460299
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 90429187
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
[phenylmethoxy(propan-2-yloxymethyl)phosphoryl]oxymethylbenzene
CID 59131511
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one (CID 90437623) is 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COC(C)CN1C=NC2C(=O)N=C(N)N=C21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one?
The InChIKey is BBOWIWVOSBAABA-UHFFFAOYSA-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(43,47-28-32-22-19-18-20-23-32)30-45-31(2)27-41-29-38-33-34(41)39-36(37)40-35(33)42/h18-20,22-23,29,31,33H,3-17,21,24-28,30H2,1-2H3,(H2,37,40,42).
What are the key properties of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one?
2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one has a molecular weight of 689.88 g/mol, XLogP of 8.02, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one is sourced from PubChem (CID 90437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).