[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C28H35ClN7O8P — CID 45265908

IUPAC[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.Nc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)[C@@H](N)Cc1ccccc1)OCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H34N7O8P.ClH/c29-22(13-20-7-3-1-4-8-20)27(36)40-17-42-44(38,43-18-41-28(37)23(30)14-21-9-5-2-6-10-21)19-39-12-11-35-16-34-24-25(31)32-15-33-26(24)35;/h1-10,15-16,22-23H,11-14,17-19,29-30H2,(H2,31,32,33);1H/t22-,23-;/m0./s1
InChIKeyASDJWQUUEUOUBE-SJEIDVEUSA-N
MW664.06 g/mol
LogP2.17
Rot. Bonds17

About [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 45265908) has the molecular formula C28H35ClN7O8P and a molecular weight of 664.06 g/mol. Its IUPAC name is [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Name[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID45265908
Molecular FormulaC28H35ClN7O8P
Molecular Weight664.06 g/mol
Exact Mass663.20
IUPAC Name[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.Nc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)[C@@H](N)Cc1ccccc1)OCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H34N7O8P.ClH/c29-22(13-20-7-3-1-4-8-20)27(36)40-17-42-44(38,43-18-41-28(37)23(30)14-21-9-5-2-6-10-21)19-39-12-11-35-16-34-24-25(31)32-15-33-26(24)35;/h1-10,15-16,22-23H,11-14,17-19,29-30H2,(H2,31,32,33);1H/t22-,23-;/m0./s1
InChIKeyASDJWQUUEUOUBE-SJEIDVEUSA-N
XLogP2.17
TPSA219.02 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.06
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride with MolForge

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Related Compounds

[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)
CID 70674611
2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 57381982
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 45265908) is [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is Cl.Nc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)[C@@H](N)Cc1ccccc1)OCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is ASDJWQUUEUOUBE-SJEIDVEUSA-N. The full InChI is InChI=1S/C28H34N7O8P.ClH/c29-22(13-20-7-3-1-4-8-20)27(36)40-17-42-44(38,43-18-41-28(37)23(30)14-21-9-5-2-6-10-21)19-39-12-11-35-16-34-24-25(31)32-15-33-26(24)35;/h1-10,15-16,22-23H,11-14,17-19,29-30H2,(H2,31,32,33);1H/t22-,23-;/m0./s1.
What are the key properties of [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 664.06 g/mol, XLogP of 2.17, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 45265908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).