2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal

C23H34N5O5PS — CID 145046107

IUPAC2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.CSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C18H24N5O4PS.C5H10O/c1-29-10-9-26-28(27-11-14-5-3-2-4-6-14)13-25-8-7-23-12-20-15-16(23)21-18(19)22-17(15)24;1-5(2,3)4-6/h2-6,12H,7-11,13H2,1H3,(H3,19,21,22,24);4H,1-3H3
InChIKeyNCWXDFPALTZTRD-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.82
Rot. Bonds12

About 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal

2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal (PubChem CID 145046107) has the molecular formula C23H34N5O5PS and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal.

Molecular Properties

Compound Name2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
PubChem CID145046107
Molecular FormulaC23H34N5O5PS
Molecular Weight523.60 g/mol
Exact Mass523.20
IUPAC Name2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.CSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C18H24N5O4PS.C5H10O/c1-29-10-9-26-28(27-11-14-5-3-2-4-6-14)13-25-8-7-23-12-20-15-16(23)21-18(19)22-17(15)24;1-5(2,3)4-6/h2-6,12H,7-11,13H2,1H3,(H3,19,21,22,24);4H,1-3H3
InChIKeyNCWXDFPALTZTRD-UHFFFAOYSA-N
XLogP3.82
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde
CID 145045994
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 145045857
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046158
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045913
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045858
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046038
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045839

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal?
The IUPAC name of 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal (CID 145046107) is 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal.
What is the SMILES notation for 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal?
The canonical SMILES for 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal is CC(C)(C)C=O.CSCCOP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal?
The InChIKey is NCWXDFPALTZTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O4PS.C5H10O/c1-29-10-9-26-28(27-11-14-5-3-2-4-6-14)13-25-8-7-23-12-20-15-16(23)21-18(19)22-17(15)24;1-5(2,3)4-6/h2-6,12H,7-11,13H2,1H3,(H3,19,21,22,24);4H,1-3H3.
What are the key properties of 2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal?
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal has a molecular weight of 523.60 g/mol, XLogP of 3.82, 12 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-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal is sourced from PubChem (CID 145046107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).