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

C20H35ClN7O8P — CID 45263595

IUPAC[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C20H34N7O8P.ClH/c1-12(2)14(21)19(28)32-9-34-36(30,35-10-33-20(29)15(22)13(3)4)11-31-6-5-27-8-26-16-17(23)24-7-25-18(16)27;/h7-8,12-15H,5-6,9-11,21-22H2,1-4H3,(H2,23,24,25);1H/t14-,15-;/m0./s1
InChIKeyIYOXXAJPMNNPSS-YYLIZZNMSA-N
MW567.97 g/mol
LogP1.00
Rot. Bonds15

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

[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 45263595) has the molecular formula C20H35ClN7O8P and a molecular weight of 567.97 g/mol. Its IUPAC name is [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID45263595
Molecular FormulaC20H35ClN7O8P
Molecular Weight567.97 g/mol
Exact Mass567.20
IUPAC Name[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C20H34N7O8P.ClH/c1-12(2)14(21)19(28)32-9-34-36(30,35-10-33-20(29)15(22)13(3)4)11-31-6-5-27-8-26-16-17(23)24-7-25-18(16)27;/h7-8,12-15H,5-6,9-11,21-22H2,1-4H3,(H2,23,24,25);1H/t14-,15-;/m0./s1
InChIKeyIYOXXAJPMNNPSS-YYLIZZNMSA-N
XLogP1.00
TPSA219.02 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.97
LogP ≤ 51.00
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'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 45263595) is [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is IYOXXAJPMNNPSS-YYLIZZNMSA-N. The full InChI is InChI=1S/C20H34N7O8P.ClH/c1-12(2)14(21)19(28)32-9-34-36(30,35-10-33-20(29)15(22)13(3)4)11-31-6-5-27-8-26-16-17(23)24-7-25-18(16)27;/h7-8,12-15H,5-6,9-11,21-22H2,1-4H3,(H2,23,24,25);1H/t14-,15-;/m0./s1.
What are the key properties of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 567.97 g/mol, XLogP of 1.00, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 45263595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).