[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C21H37ClN7O8P — CID 155558398

IUPAC[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C21H36N7O8P.ClH/c1-12(2)15(22)20(29)32-9-35-37(31,36-10-33-21(30)16(23)13(3)4)11-34-14(5)6-28-8-27-17-18(24)25-7-26-19(17)28;/h7-8,12-16H,6,9-11,22-23H2,1-5H3,(H2,24,25,26);1H/t14-,15+,16+;/m1./s1
InChIKeyKCYCNFIEMNKABJ-BZSDZJHCSA-N
MW582.00 g/mol
LogP1.39
Rot. Bonds15

About [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride

[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 155558398) has the molecular formula C21H37ClN7O8P and a molecular weight of 582.00 g/mol. Its IUPAC name is [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID155558398
Molecular FormulaC21H37ClN7O8P
Molecular Weight582.00 g/mol
Exact Mass581.21
IUPAC Name[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C21H36N7O8P.ClH/c1-12(2)15(22)20(29)32-9-35-37(31,36-10-33-21(30)16(23)13(3)4)11-34-14(5)6-28-8-27-17-18(24)25-7-26-19(17)28;/h7-8,12-16H,6,9-11,22-23H2,1-5H3,(H2,24,25,26);1H/t14-,15+,16+;/m1./s1
InChIKeyKCYCNFIEMNKABJ-BZSDZJHCSA-N
XLogP1.39
TPSA219.02 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 155558398) is [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is KCYCNFIEMNKABJ-BZSDZJHCSA-N. The full InChI is InChI=1S/C21H36N7O8P.ClH/c1-12(2)15(22)20(29)32-9-35-37(31,36-10-33-21(30)16(23)13(3)4)11-34-14(5)6-28-8-27-17-18(24)25-7-26-19(17)28;/h7-8,12-16H,6,9-11,22-23H2,1-5H3,(H2,24,25,26);1H/t14-,15+,16+;/m1./s1.
What are the key properties of [[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[[(2S)-2-amino-3-methylbutanoyl]oxymethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 582.00 g/mol, XLogP of 1.39, 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-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 155558398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).