tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride

C39H62Cl2N18O12 — CID 173044394

IUPACtris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
SMILESCC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl.Cl
InChIInChI=1S/3C13H20N6O4.2ClH/c3*1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;;/h3*5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);2*1H/t3*8-;;/m000../s1
InChIKeyCJUJRKZSBLNJGE-RARNWKEJSA-N
MW1045.94 g/mol
LogP-1.55
Rot. Bonds21

About tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride

tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride (PubChem CID 173044394) has the molecular formula C39H62Cl2N18O12 and a molecular weight of 1045.94 g/mol. Its IUPAC name is tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride.

Molecular Properties

Compound Nametris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
PubChem CID173044394
Molecular FormulaC39H62Cl2N18O12
Molecular Weight1045.94 g/mol
Exact Mass1044.42
IUPAC Nametris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
SMILESCC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl.Cl
InChIInChI=1S/3C13H20N6O4.2ClH/c3*1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;;/h3*5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);2*1H/t3*8-;;/m000../s1
InChIKeyCJUJRKZSBLNJGE-RARNWKEJSA-N
XLogP-1.55
TPSA453.42 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.94
LogP ≤ 5-1.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride?
The IUPAC name of tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride (CID 173044394) is tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride.
What is the SMILES notation for tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride?
The canonical SMILES for tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride is CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl.Cl.
What is the InChIKey of tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride?
The InChIKey is CJUJRKZSBLNJGE-RARNWKEJSA-N. The full InChI is InChI=1S/3C13H20N6O4.2ClH/c3*1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;;/h3*5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);2*1H/t3*8-;;/m000../s1.
What are the key properties of tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride?
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride has a molecular weight of 1045.94 g/mol, XLogP of -1.55, 21 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride is sourced from PubChem (CID 173044394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).