[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C17H27ClN6O5 — CID 135528896

IUPAC[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C17H26N6O5.ClH/c1-9(2)12(18)16(26)28-7-11(6-27-10(3)24)4-5-23-8-20-13-14(23)21-17(19)22-15(13)25;/h8-9,11-12H,4-7,18H2,1-3H3,(H3,19,21,22,25);1H/t11?,12-;/m0./s1
InChIKeyXERBXBXJJHOUBW-MMFRDWCLSA-N
MW430.89 g/mol
LogP0.22
Rot. Bonds9

About [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 135528896) has the molecular formula C17H27ClN6O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID135528896
Molecular FormulaC17H27ClN6O5
Molecular Weight430.89 g/mol
Exact Mass430.17
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C17H26N6O5.ClH/c1-9(2)12(18)16(26)28-7-11(6-27-10(3)24)4-5-23-8-20-13-14(23)21-17(19)22-15(13)25;/h8-9,11-12H,4-7,18H2,1-3H3,(H3,19,21,22,25);1H/t11?,12-;/m0./s1
InChIKeyXERBXBXJJHOUBW-MMFRDWCLSA-N
XLogP0.22
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 135528896) is [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is XERBXBXJJHOUBW-MMFRDWCLSA-N. The full InChI is InChI=1S/C17H26N6O5.ClH/c1-9(2)12(18)16(26)28-7-11(6-27-10(3)24)4-5-23-8-20-13-14(23)21-17(19)22-15(13)25;/h8-9,11-12H,4-7,18H2,1-3H3,(H3,19,21,22,25);1H/t11?,12-;/m0./s1.
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 135528896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).