3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate

C35H46FN6O7PS — CID 71593352

IUPAC3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCCC(C)[C@@H](N)C(=O)SCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C35H46FN6O7PS/c1-4-24(2)30(37)35(44)51-19-9-17-49-50(45,23-46-18-14-42-22-41-31-32(38)39-21-40-33(31)42)48-16-8-15-47-34(43)25(3)27-12-13-28(29(36)20-27)26-10-6-5-7-11-26/h5-7,10-13,20-22,24-25,30H,4,8-9,14-19,23,37H2,1-3H3,(H2,38,39,40)/t24?,25?,30-,50?/m1/s1
InChIKeyOWLIDSNTELINGK-OXAJHHCNSA-N
MW744.83 g/mol
LogP6.18
Rot. Bonds21

About 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate

3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 71593352) has the molecular formula C35H46FN6O7PS and a molecular weight of 744.83 g/mol. Its IUPAC name is 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID71593352
Molecular FormulaC35H46FN6O7PS
Molecular Weight744.83 g/mol
Exact Mass744.29
IUPAC Name3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCCC(C)[C@@H](N)C(=O)SCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C35H46FN6O7PS/c1-4-24(2)30(37)35(44)51-19-9-17-49-50(45,23-46-18-14-42-22-41-31-32(38)39-21-40-33(31)42)48-16-8-15-47-34(43)25(3)27-12-13-28(29(36)20-27)26-10-6-5-7-11-26/h5-7,10-13,20-22,24-25,30H,4,8-9,14-19,23,37H2,1-3H3,(H2,38,39,40)/t24?,25?,30-,50?/m1/s1
InChIKeyOWLIDSNTELINGK-OXAJHHCNSA-N
XLogP6.18
TPSA183.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate 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-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 57381982
3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 155537958
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 71593352) is 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate is CCC(C)[C@@H](N)C(=O)SCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is OWLIDSNTELINGK-OXAJHHCNSA-N. The full InChI is InChI=1S/C35H46FN6O7PS/c1-4-24(2)30(37)35(44)51-19-9-17-49-50(45,23-46-18-14-42-22-41-31-32(38)39-21-40-33(31)42)48-16-8-15-47-34(43)25(3)27-12-13-28(29(36)20-27)26-10-6-5-7-11-26/h5-7,10-13,20-22,24-25,30H,4,8-9,14-19,23,37H2,1-3H3,(H2,38,39,40)/t24?,25?,30-,50?/m1/s1.
What are the key properties of 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 744.83 g/mol, XLogP of 6.18, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-amino-3-methylpentanoyl]sulfanylpropoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 71593352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).