2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C35H58N5O6P — CID 135565845

IUPAC2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C35H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41/h17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41)
InChIKeyAHSNBFKBLUUKAW-UHFFFAOYSA-N
MW675.85 g/mol
LogP8.38
Rot. Bonds29

About 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 135565845) has the molecular formula C35H58N5O6P and a molecular weight of 675.85 g/mol. Its IUPAC name is 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID135565845
Molecular FormulaC35H58N5O6P
Molecular Weight675.85 g/mol
Exact Mass675.41
IUPAC Name2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C35H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41/h17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41)
InChIKeyAHSNBFKBLUUKAW-UHFFFAOYSA-N
XLogP8.38
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 58.38
H-Bond Donors ≤ 52
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]ethyl]-1H-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 135565845) is 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is AHSNBFKBLUUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41/h17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41).
What are the key properties of 2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 675.85 g/mol, XLogP of 8.38, 29 rotatable bonds, 2 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]ethyl]-1H-purin-6-one is sourced from PubChem (CID 135565845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).