S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine

C23H35N6O5PS — CID 161318461

IUPACS-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine
SMILESCCCOCP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H30NO5PS.C5H5N5/c1-4-10-23-15-25(22,19-13-16-8-6-5-7-9-16)24-11-12-26-17(21)18(2,3)14-20;6-4-3-5(9-1-7-3)10-2-8-4/h5-9,20H,4,10-15H2,1-3H3,(H,19,22);1-2H,(H3,6,7,8,9,10)
InChIKeyVJUSASYYFLUXOZ-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.58
Rot. Bonds13

About S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine

S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine (PubChem CID 161318461) has the molecular formula C23H35N6O5PS and a molecular weight of 538.61 g/mol. Its IUPAC name is S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine.

Molecular Properties

Compound NameS-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine
PubChem CID161318461
Molecular FormulaC23H35N6O5PS
Molecular Weight538.61 g/mol
Exact Mass538.21
IUPAC NameS-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine
SMILESCCCOCP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H30NO5PS.C5H5N5/c1-4-10-23-15-25(22,19-13-16-8-6-5-7-9-16)24-11-12-26-17(21)18(2,3)14-20;6-4-3-5(9-1-7-3)10-2-8-4/h5-9,20H,4,10-15H2,1-3H3,(H,19,22);1-2H,(H3,6,7,8,9,10)
InChIKeyVJUSASYYFLUXOZ-UHFFFAOYSA-N
XLogP3.58
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine?
The IUPAC name of S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine (CID 161318461) is S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine.
What is the SMILES notation for S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine?
The canonical SMILES for S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine is CCCOCP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO.Nc1ncnc2nc[nH]c12.
What is the InChIKey of S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine?
The InChIKey is VJUSASYYFLUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO5PS.C5H5N5/c1-4-10-23-15-25(22,19-13-16-8-6-5-7-9-16)24-11-12-26-17(21)18(2,3)14-20;6-4-3-5(9-1-7-3)10-2-8-4/h5-9,20H,4,10-15H2,1-3H3,(H,19,22);1-2H,(H3,6,7,8,9,10).
What are the key properties of S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine?
S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine has a molecular weight of 538.61 g/mol, XLogP of 3.58, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(benzylamino)-(propoxymethyl)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;7H-purin-6-amine is sourced from PubChem (CID 161318461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).