[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid

C17H22N5O5PS — CID 67863283

IUPAC[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid
SMILESCOCCOc1nc(N)nc2c1ncn2Cc1cccc(CSCP(=O)(O)O)c1
InChIInChI=1S/C17H22N5O5PS/c1-26-5-6-27-16-14-15(20-17(18)21-16)22(10-19-14)8-12-3-2-4-13(7-12)9-29-11-28(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,18,20,21)(H2,23,24,25)
InChIKeyDEVCGGBAXDPEFD-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.85
Rot. Bonds10

About [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid

[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid (PubChem CID 67863283) has the molecular formula C17H22N5O5PS and a molecular weight of 439.43 g/mol. Its IUPAC name is [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid
PubChem CID67863283
Molecular FormulaC17H22N5O5PS
Molecular Weight439.43 g/mol
Exact Mass439.11
IUPAC Name[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid
SMILESCOCCOc1nc(N)nc2c1ncn2Cc1cccc(CSCP(=O)(O)O)c1
InChIInChI=1S/C17H22N5O5PS/c1-26-5-6-27-16-14-15(20-17(18)21-16)22(10-19-14)8-12-3-2-4-13(7-12)9-29-11-28(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,18,20,21)(H2,23,24,25)
InChIKeyDEVCGGBAXDPEFD-UHFFFAOYSA-N
XLogP1.85
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid?
The IUPAC name of [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid (CID 67863283) is [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid.
What is the SMILES notation for [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid?
The canonical SMILES for [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid is COCCOc1nc(N)nc2c1ncn2Cc1cccc(CSCP(=O)(O)O)c1.
What is the InChIKey of [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid?
The InChIKey is DEVCGGBAXDPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O5PS/c1-26-5-6-27-16-14-15(20-17(18)21-16)22(10-19-14)8-12-3-2-4-13(7-12)9-29-11-28(23,24)25/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,18,20,21)(H2,23,24,25).
What are the key properties of [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid?
[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid has a molecular weight of 439.43 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid is sourced from PubChem (CID 67863283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).